[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine

C31H37N7O8S — CID 25053415

IUPAC[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H22N6O8S.C6H15N/c26-22-19-23(29-18(28-22)11-10-14-6-2-1-3-7-14)31(13-27-19)25-21(34)20(33)17(39-25)12-38-40(36,37)30-24(35)15-8-4-5-9-16(15)32;1-4-7(5-2)6-3/h1-9,13,17,20-21,25,32-34H,12H2,(H,30,35)(H2,26,28,29);4-6H2,1-3H3/t17-,20-,21-,25-;/m1./s1
InChIKeyOELFSGVFCZVXLM-UGCALBBTSA-N
MW667.75 g/mol
LogP1.17
Rot. Bonds9

About [(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine

[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine (PubChem CID 25053415) has the molecular formula C31H37N7O8S and a molecular weight of 667.75 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
PubChem CID25053415
Molecular FormulaC31H37N7O8S
Molecular Weight667.75 g/mol
Exact Mass667.24
IUPAC Name[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H22N6O8S.C6H15N/c26-22-19-23(29-18(28-22)11-10-14-6-2-1-3-7-14)31(13-27-19)25-21(34)20(33)17(39-25)12-38-40(36,37)30-24(35)15-8-4-5-9-16(15)32;1-4-7(5-2)6-3/h1-9,13,17,20-21,25,32-34H,12H2,(H,30,35)(H2,26,28,29);4-6H2,1-3H3/t17-,20-,21-,25-;/m1./s1
InChIKeyOELFSGVFCZVXLM-UGCALBBTSA-N
XLogP1.17
TPSA215.25 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.75
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine (CID 25053415) is [(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine is CCN(CC)CC.Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The InChIKey is OELFSGVFCZVXLM-UGCALBBTSA-N. The full InChI is InChI=1S/C25H22N6O8S.C6H15N/c26-22-19-23(29-18(28-22)11-10-14-6-2-1-3-7-14)31(13-27-19)25-21(34)20(33)17(39-25)12-38-40(36,37)30-24(35)15-8-4-5-9-16(15)32;1-4-7(5-2)6-3/h1-9,13,17,20-21,25,32-34H,12H2,(H,30,35)(H2,26,28,29);4-6H2,1-3H3/t17-,20-,21-,25-;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine has a molecular weight of 667.75 g/mol, XLogP of 1.17, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine is sourced from PubChem (CID 25053415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).