1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide

C27H24Cl2N8O5 — CID 91596346

IUPAC1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide
SMILESNc1ncnc2c1ncn2[C@@H]1CC(CNC(=O)c2cc(Cl)c(Cl)cc2C(=O)Nc2cccc3c(O)[nH]cc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H24Cl2N8O5/c28-16-5-13(14(6-17(16)29)27(42)36-18-3-1-2-12-15(18)8-32-25(12)40)26(41)31-7-11-4-19(22(39)21(11)38)37-10-35-20-23(30)33-9-34-24(20)37/h1-3,5-6,8-11,19,21-22,32,38-40H,4,7H2,(H,31,41)(H,36,42)(H2,30,33,34)/t11?,19-,21-,22+/m1/s1
InChIKeyOUXHOLJEVMYCJH-OJIKQWKCSA-N
MW611.45 g/mol
LogP2.87
Rot. Bonds6

About 1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide

1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide (PubChem CID 91596346) has the molecular formula C27H24Cl2N8O5 and a molecular weight of 611.45 g/mol. Its IUPAC name is 1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide
PubChem CID91596346
Molecular FormulaC27H24Cl2N8O5
Molecular Weight611.45 g/mol
Exact Mass610.12
IUPAC Name1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide
SMILESNc1ncnc2c1ncn2[C@@H]1CC(CNC(=O)c2cc(Cl)c(Cl)cc2C(=O)Nc2cccc3c(O)[nH]cc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H24Cl2N8O5/c28-16-5-13(14(6-17(16)29)27(42)36-18-3-1-2-12-15(18)8-32-25(12)40)26(41)31-7-11-4-19(22(39)21(11)38)37-10-35-20-23(30)33-9-34-24(20)37/h1-3,5-6,8-11,19,21-22,32,38-40H,4,7H2,(H,31,41)(H,36,42)(H2,30,33,34)/t11?,19-,21-,22+/m1/s1
InChIKeyOUXHOLJEVMYCJH-OJIKQWKCSA-N
XLogP2.87
TPSA204.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.45
LogP ≤ 52.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide with MolForge

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Related Compounds

N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide
CID 91573459
N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide
CID 91003040
5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide
CID 91141730
N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)pentanediamide
CID 91442833
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352
[2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
CID 19018837
N-[(1R,2R)-2-(6-aminopurin-9-yl)cyclopentyl]-3-chlorobenzamide
CID 10360939
[4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 10105922
[(1R,2R,4S,5S)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 101208456
[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568
[(1S,2S,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl] 2,2-dimethylpropanoate
CID 11142243

Frequently Asked Questions

What is the IUPAC name of 1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide (CID 91596346) is 1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide is Nc1ncnc2c1ncn2[C@@H]1CC(CNC(=O)c2cc(Cl)c(Cl)cc2C(=O)Nc2cccc3c(O)[nH]cc23)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide?
The InChIKey is OUXHOLJEVMYCJH-OJIKQWKCSA-N. The full InChI is InChI=1S/C27H24Cl2N8O5/c28-16-5-13(14(6-17(16)29)27(42)36-18-3-1-2-12-15(18)8-32-25(12)40)26(41)31-7-11-4-19(22(39)21(11)38)37-10-35-20-23(30)33-9-34-24(20)37/h1-3,5-6,8-11,19,21-22,32,38-40H,4,7H2,(H,31,41)(H,36,42)(H2,30,33,34)/t11?,19-,21-,22+/m1/s1.
What are the key properties of 1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide?
1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide has a molecular weight of 611.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 91596346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).