N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide

C22H22N8O7 — CID 10118354

IUPACN'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC(=O)CCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H22N8O7/c23-18-14-19(26-7-25-18)30(8-27-14)22-16(34)15(33)17(37-22)21(36)29-13(32)5-4-12(31)28-11-3-1-2-9-10(11)6-24-20(9)35/h1-3,7-8,15-17,22,33-34H,4-6H2,(H,24,35)(H,28,31)(H2,23,25,26)(H,29,32,36)/t15-,16+,17-,22+/m0/s1
InChIKeyLYMMNDFOLFWGRR-DVSDUFGPSA-N
MW510.47 g/mol
LogP-1.67
Rot. Bonds6

About N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide

N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide (PubChem CID 10118354) has the molecular formula C22H22N8O7 and a molecular weight of 510.47 g/mol. Its IUPAC name is N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide.

Molecular Properties

Compound NameN'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide
PubChem CID10118354
Molecular FormulaC22H22N8O7
Molecular Weight510.47 g/mol
Exact Mass510.16
IUPAC NameN'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC(=O)CCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H22N8O7/c23-18-14-19(26-7-25-18)30(8-27-14)22-16(34)15(33)17(37-22)21(36)29-13(32)5-4-12(31)28-11-3-1-2-9-10(11)6-24-20(9)35/h1-3,7-8,15-17,22,33-34H,4-6H2,(H,24,35)(H,28,31)(H2,23,25,26)(H,29,32,36)/t15-,16+,17-,22+/m0/s1
InChIKeyLYMMNDFOLFWGRR-DVSDUFGPSA-N
XLogP-1.67
TPSA223.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide?
The IUPAC name of N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide (CID 10118354) is N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide.
What is the SMILES notation for N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide?
The canonical SMILES for N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC(=O)CCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O.
What is the InChIKey of N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide?
The InChIKey is LYMMNDFOLFWGRR-DVSDUFGPSA-N. The full InChI is InChI=1S/C22H22N8O7/c23-18-14-19(26-7-25-18)30(8-27-14)22-16(34)15(33)17(37-22)21(36)29-13(32)5-4-12(31)28-11-3-1-2-9-10(11)6-24-20(9)35/h1-3,7-8,15-17,22,33-34H,4-6H2,(H,24,35)(H,28,31)(H2,23,25,26)(H,29,32,36)/t15-,16+,17-,22+/m0/s1.
What are the key properties of N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide?
N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide has a molecular weight of 510.47 g/mol, XLogP of -1.67, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide is sourced from PubChem (CID 10118354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).