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Organoheterocyclic compounds

Organic compounds that consist of ring structures, or cyclic compounds that have atoms of at least two different elements as members of its ring(s).
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1

3-Methylxanthine, 99.43%, For HPLC analysis, MP Biomedicals™

CAS: 1076-22-8 Molecular Formula: C6H6N4O2 Molecular Weight (g/mol): 166.14 InChI Key: GMSNIKWWOQHZGF-UHFFFAOYSA-N Synonym: 3-methylxanthine,3-methyl-1h-purine-2,6 3h,7h-dione,2,6-dihydroxy-3-methylpurine,xanthine, 3-methyl,3 mx,3-methyl xanthine,1h-purine-2,6-dione, 3,7-dihydro-3-methyl,unii-ws6x982oec,3-methyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione,ccris 5817 PubChem CID: 70639 ChEBI: CHEBI:62207 IUPAC Name: 3-methyl-7H-purine-2,6-dione SMILES: CN1C2=C(C(=O)NC1=O)NC=N2

PubChem CID 70639
CAS 1076-22-8
Molecular Weight (g/mol) 166.14
ChEBI CHEBI:62207
SMILES CN1C2=C(C(=O)NC1=O)NC=N2
Synonym 3-methylxanthine,3-methyl-1h-purine-2,6 3h,7h-dione,2,6-dihydroxy-3-methylpurine,xanthine, 3-methyl,3 mx,3-methyl xanthine,1h-purine-2,6-dione, 3,7-dihydro-3-methyl,unii-ws6x982oec,3-methyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione,ccris 5817
IUPAC Name 3-methyl-7H-purine-2,6-dione
InChI Key GMSNIKWWOQHZGF-UHFFFAOYSA-N
Molecular Formula C6H6N4O2
2

Cytochalasin B, >99%, For HPLC analysis, MP Biomedicals™

CAS: 14930-96-2 Molecular Formula: C29H37NO5 Molecular Weight (g/mol): 479.62 MDL Number: MFCD00077704 InChI Key: GBOGMAARMMDZGR-UHFFFAOYNA-N Synonym: cytochalasin b,cytochalasin b from helminthosporium dematioideum PubChem CID: 44634701 IUPAC Name: 16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,12aH,13H,14H,15H,15aH,16H,17H,18H-oxacyclotetradeca[3,2-e]isoindole-2,18-dione SMILES: CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)C=CC(O)CCCC(C)CC=CC2C(O)C1=C

PubChem CID 44634701
CAS 14930-96-2
Molecular Weight (g/mol) 479.62
MDL Number MFCD00077704
SMILES CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)C=CC(O)CCCC(C)CC=CC2C(O)C1=C
Synonym cytochalasin b,cytochalasin b from helminthosporium dematioideum
IUPAC Name 16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,12aH,13H,14H,15H,15aH,16H,17H,18H-oxacyclotetradeca[3,2-e]isoindole-2,18-dione
InChI Key GBOGMAARMMDZGR-UHFFFAOYNA-N
Molecular Formula C29H37NO5
4

Thermo Scientific Chemicals Hemin, 98%, porcine

CAS: 16009-13-5 Molecular Formula: C34H32ClFeN4O4 Molecular Weight (g/mol): 651.95 MDL Number: MFCD00010726 InChI Key: BTIJJDXEELBZFS-HXFTUNQESA-K Synonym: chlorohemin,hemin chloride,protoferriheme,ferriheme,ferriprotoporphyrin ix chloride,ferriprotoporphyrin ix,panhematin,protohemin,protohemin ix,ferriprotoporphyrin PubChem CID: 131675604 IUPAC Name: 3-[(1Z,6Z,12Z,17Z)-5-(2-carboxyethyl)-22-chloro-15,20-diethenyl-4,10,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid SMILES: CC1=C(CCC(O)=O)\C2=C\C3=C(CCC(O)=O)C(C)=C4\C=C5/N=C(/C=C6\N([Fe](Cl)N34)\C(=C/C1=N2)C(C=C)=C6C)C(C=C)=C5C

EDGE
PubChem CID 131675604
CAS 16009-13-5
Molecular Weight (g/mol) 651.95
MDL Number MFCD00010726
SMILES CC1=C(CCC(O)=O)\C2=C\C3=C(CCC(O)=O)C(C)=C4\C=C5/N=C(/C=C6\N([Fe](Cl)N34)\C(=C/C1=N2)C(C=C)=C6C)C(C=C)=C5C
Synonym chlorohemin,hemin chloride,protoferriheme,ferriheme,ferriprotoporphyrin ix chloride,ferriprotoporphyrin ix,panhematin,protohemin,protohemin ix,ferriprotoporphyrin
IUPAC Name 3-[(1Z,6Z,12Z,17Z)-5-(2-carboxyethyl)-22-chloro-15,20-diethenyl-4,10,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid
InChI Key BTIJJDXEELBZFS-HXFTUNQESA-K
Molecular Formula C34H32ClFeN4O4
5

Bathocuproinedisulfonic acid, disodium salt hydrate, 97%

CAS: 1257642-74-2 Molecular Formula: C26H18N2Na2O6S2 Molecular Weight (g/mol): 564.54 MDL Number: MFCD00149974 InChI Key: RNGKZLRAVYPLJC-UHFFFAOYSA-L Synonym: disodium bathocuproinedisulfonate,sodium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate,bathocuproinedisulfonic acid sodium salt,2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline disulfonate,2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline disulfonate disodium salt,dipotassium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate,disodium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate PubChem CID: 15678335 IUPAC Name: disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate SMILES: [Na+].[Na+].CC1=NC2=C(C=CC3=C2N=C(C)C(=C3C2=CC=CC=C2)S([O-])(=O)=O)C(C2=CC=CC=C2)=C1S([O-])(=O)=O

EDGE
PubChem CID 15678335
CAS 1257642-74-2
Molecular Weight (g/mol) 564.54
MDL Number MFCD00149974
SMILES [Na+].[Na+].CC1=NC2=C(C=CC3=C2N=C(C)C(=C3C2=CC=CC=C2)S([O-])(=O)=O)C(C2=CC=CC=C2)=C1S([O-])(=O)=O
Synonym disodium bathocuproinedisulfonate,sodium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate,bathocuproinedisulfonic acid sodium salt,2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline disulfonate,2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline disulfonate disodium salt,dipotassium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate,disodium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate
IUPAC Name disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate
InChI Key RNGKZLRAVYPLJC-UHFFFAOYSA-L
Molecular Formula C26H18N2Na2O6S2
6

3-(1-Pyridinio)-1-propanesulfonate, 99%

CAS: 15471-17-7 Molecular Formula: C8H11NO3S Molecular Weight (g/mol): 201.24 MDL Number: MFCD00064468 InChI Key: REEBJQTUIJTGAL-UHFFFAOYSA-N Synonym: 3-pyridin-1-ium-1-yl propane-1-sulfonate,ndsb-201,1-3-sulphonatopropyl pyridinium,unii-qn4i6ai9ek,3-1-pyridinio-1-propanesulfonate,1-pyridiniumpropane-3-sulfonate,qn4i6ai9ek,1-3-sulfopropyl pyridinium hydroxide, inner salt,pyridinium, 1-3-sulfopropyl-, inner salt,1-3-sulfonatopropyl pyridin-1-ium PubChem CID: 84929 IUPAC Name: 3-pyridin-1-ium-1-ylpropane-1-sulfonate SMILES: [O-]S(=O)(=O)CCC[N+]1=CC=CC=C1

EDGE
PubChem CID 84929
CAS 15471-17-7
Molecular Weight (g/mol) 201.24
MDL Number MFCD00064468
SMILES [O-]S(=O)(=O)CCC[N+]1=CC=CC=C1
Synonym 3-pyridin-1-ium-1-yl propane-1-sulfonate,ndsb-201,1-3-sulphonatopropyl pyridinium,unii-qn4i6ai9ek,3-1-pyridinio-1-propanesulfonate,1-pyridiniumpropane-3-sulfonate,qn4i6ai9ek,1-3-sulfopropyl pyridinium hydroxide, inner salt,pyridinium, 1-3-sulfopropyl-, inner salt,1-3-sulfonatopropyl pyridin-1-ium
IUPAC Name 3-pyridin-1-ium-1-ylpropane-1-sulfonate
InChI Key REEBJQTUIJTGAL-UHFFFAOYSA-N
Molecular Formula C8H11NO3S
7

4,5-Dicyanoimidazole, 99%

CAS: 1122-28-7 Molecular Formula: C5H2N4 Molecular Weight (g/mol): 118.10 MDL Number: MFCD00005194 InChI Key: XGDRLCRGKUCBQL-UHFFFAOYSA-N PubChem CID: 70729 IUPAC Name: 1H-imidazole-4,5-dicarbonitrile SMILES: N#CC1=C(N=CN1)C#N

EDGE
PubChem CID 70729
CAS 1122-28-7
Molecular Weight (g/mol) 118.10
MDL Number MFCD00005194
SMILES N#CC1=C(N=CN1)C#N
IUPAC Name 1H-imidazole-4,5-dicarbonitrile
InChI Key XGDRLCRGKUCBQL-UHFFFAOYSA-N
Molecular Formula C5H2N4
8

Thermo Scientific Chemicals Indomethacin

CAS: 53-86-1 Molecular Formula: C19H16ClNO4 Molecular Weight (g/mol): 357.79 InChI Key: CGIGDMFJXJATDK-UHFFFAOYSA-N Synonym: indomethacin,indometacin,indocin,indometacine,indomethacine,indocid,metindol,amuno,indomethazine,imbrilon PubChem CID: 3715 ChEBI: CHEBI:49662 IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O

PubChem CID 3715
CAS 53-86-1
Molecular Weight (g/mol) 357.79
ChEBI CHEBI:49662
SMILES CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
Synonym indomethacin,indometacin,indocin,indometacine,indomethacine,indocid,metindol,amuno,indomethazine,imbrilon
IUPAC Name 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
InChI Key CGIGDMFJXJATDK-UHFFFAOYSA-N
Molecular Formula C19H16ClNO4
9

Donepezil hydrochloride

CAS: 120011-70-3 Molecular Formula: C24H30ClNO3 Molecular Weight (g/mol): 415.96 MDL Number: MFCD00881312 InChI Key: XWAIAVWHZJNZQQ-UHFFFAOYNA-N Synonym: donepezil hydrochloride,donepezil hcl,aricept,bnag,donepezilhcl,aricept odt,2-1-benzylpiperidin-4-yl methyl-5,6-dimethoxy-2,3-dihydro-1h-inden-1-one hydrochloride,e 2020 pharmaceutical,eranz PubChem CID: 5741 ChEBI: CHEBI:4696 IUPAC Name: 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride SMILES: [H+].[Cl-].COC1=CC2=C(C=C1OC)C(=O)C(CC1CCN(CC3=CC=CC=C3)CC1)C2

PubChem CID 5741
CAS 120011-70-3
Molecular Weight (g/mol) 415.96
ChEBI CHEBI:4696
MDL Number MFCD00881312
SMILES [H+].[Cl-].COC1=CC2=C(C=C1OC)C(=O)C(CC1CCN(CC3=CC=CC=C3)CC1)C2
Synonym donepezil hydrochloride,donepezil hcl,aricept,bnag,donepezilhcl,aricept odt,2-1-benzylpiperidin-4-yl methyl-5,6-dimethoxy-2,3-dihydro-1h-inden-1-one hydrochloride,e 2020 pharmaceutical,eranz
IUPAC Name 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
InChI Key XWAIAVWHZJNZQQ-UHFFFAOYNA-N
Molecular Formula C24H30ClNO3
10

9-Hydroxyxanthene, 97+%

CAS: 90-46-0 Molecular Formula: C13H10O2 Molecular Weight (g/mol): 198.22 MDL Number: MFCD00005057 InChI Key: JFRMYMMIJXLMBB-UHFFFAOYSA-N Synonym: 9-hydroxyxanthene,xanthydrol,xanthanol,9-xanthydrol,xanthen-9-ol,xanthene, hydroxy,9-xanthenol,ccris 1640,unii-7131m69ikf,xanthrol PubChem CID: 72861 IUPAC Name: 9H-xanthen-9-ol SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)O

EDGE
PubChem CID 72861
CAS 90-46-0
Molecular Weight (g/mol) 198.22
MDL Number MFCD00005057
SMILES C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)O
Synonym 9-hydroxyxanthene,xanthydrol,xanthanol,9-xanthydrol,xanthen-9-ol,xanthene, hydroxy,9-xanthenol,ccris 1640,unii-7131m69ikf,xanthrol
IUPAC Name 9H-xanthen-9-ol
InChI Key JFRMYMMIJXLMBB-UHFFFAOYSA-N
Molecular Formula C13H10O2
11

Thermo Scientific Chemicals Staurosporine, 98%

CAS: 62996-74-1 Molecular Formula: C28H26N4O3 Molecular Weight (g/mol): 466.5 MDL Number: MFCD00077402 InChI Key: HKSZLNNOFSGOKW-ZYSRIHRCSA-N Synonym: staurosporine,kinome_3629 PubChem CID: 49831000 SMILES: CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC

EDGE
PubChem CID 49831000
CAS 62996-74-1
Molecular Weight (g/mol) 466.5
MDL Number MFCD00077402
SMILES CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC
Synonym staurosporine,kinome_3629
InChI Key HKSZLNNOFSGOKW-ZYSRIHRCSA-N
Molecular Formula C28H26N4O3
12

Aripiprazole

CAS: 129722-12-9 Molecular Formula: C23H27Cl2N3O2 Molecular Weight (g/mol): 448.39 InChI Key: CEUORZQYGODEFX-UHFFFAOYSA-N Synonym: aripiprazole,abilify,abilitat,abilify discmelt,discmelt,aripiprazol,opc 31,aripiprazole usan,aripiprazolum,aripirazole PubChem CID: 60795 ChEBI: CHEBI:31236 IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one SMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

PubChem CID 60795
CAS 129722-12-9
Molecular Weight (g/mol) 448.39
ChEBI CHEBI:31236
SMILES C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
Synonym aripiprazole,abilify,abilitat,abilify discmelt,discmelt,aripiprazol,opc 31,aripiprazole usan,aripiprazolum,aripirazole
IUPAC Name 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
InChI Key CEUORZQYGODEFX-UHFFFAOYSA-N
Molecular Formula C23H27Cl2N3O2
13

Irinotecan hydrochloride trihydrate

CAS: 136572-09-3 Molecular Formula: HCl·3H2O Molecular Weight (g/mol): 677.18 InChI Key: KLEAIHJJLUAXIQ-JDRGBKBRSA-N Synonym: irinotecan hydrochloride trihydrate,irinotecan hcl trihydrate,cpt 11,unii-042laq1iis,campto,irinotecan hcl,042laq1iis,onivyde,cpt-11 PubChem CID: 60837 SMILES: CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.Cl

PubChem CID 60837
CAS 136572-09-3
Molecular Weight (g/mol) 677.18
SMILES CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.Cl
Synonym irinotecan hydrochloride trihydrate,irinotecan hcl trihydrate,cpt 11,unii-042laq1iis,campto,irinotecan hcl,042laq1iis,onivyde,cpt-11
InChI Key KLEAIHJJLUAXIQ-JDRGBKBRSA-N
Molecular Formula HCl·3H2O
14

Thermo Scientific Chemicals Sulbactam

CAS: 68373-14-8 Molecular Formula: C8H11NO5S Molecular Weight (g/mol): 233.24 InChI Key: FKENQMMABCRJMK-RITPCOANSA-N Synonym: sulbactam,sulbactam acid,penicillanic acid sulfone,sulbactamum,betamaze,2s,5r-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo 3.2.0 heptane-2-carboxylic acid 4,4-dioxide,penicillanic acid 1,1-dioxide,unii-s4tf6i2330,penicillanic acid dioxide,chembl403 PubChem CID: 130313 ChEBI: CHEBI:9321 IUPAC Name: (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid SMILES: CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O

PubChem CID 130313
CAS 68373-14-8
Molecular Weight (g/mol) 233.24
ChEBI CHEBI:9321
SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Synonym sulbactam,sulbactam acid,penicillanic acid sulfone,sulbactamum,betamaze,2s,5r-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo 3.2.0 heptane-2-carboxylic acid 4,4-dioxide,penicillanic acid 1,1-dioxide,unii-s4tf6i2330,penicillanic acid dioxide,chembl403
IUPAC Name (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI Key FKENQMMABCRJMK-RITPCOANSA-N
Molecular Formula C8H11NO5S
15

Ifosfamide

CAS: 3778-73-2 Molecular Formula: C7H15Cl2N2O2P Molecular Weight (g/mol): 261.09 InChI Key: HOMGKSMUEGBAAB-UHFFFAOYSA-N Synonym: ifosfamide,isophosphamide,iphosphamide,isofosfamide,ifosfamid,mitoxana,naxamide,iphosphamid,isoendoxan,ifex PubChem CID: 3690 ChEBI: CHEBI:5864 IUPAC Name: N,3-bis(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine SMILES: C1CN(P(=O)(OC1)NCCCl)CCCl

PubChem CID 3690
CAS 3778-73-2
Molecular Weight (g/mol) 261.09
ChEBI CHEBI:5864
SMILES C1CN(P(=O)(OC1)NCCCl)CCCl
Synonym ifosfamide,isophosphamide,iphosphamide,isofosfamide,ifosfamid,mitoxana,naxamide,iphosphamid,isoendoxan,ifex
IUPAC Name N,3-bis(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
InChI Key HOMGKSMUEGBAAB-UHFFFAOYSA-N
Molecular Formula C7H15Cl2N2O2P