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

C17H17N9O8S — CID 25156671

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

[(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate (PubChem CID 25156671) has the molecular formula C17H17N9O8S and a molecular weight of 507.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
• PubChem CID: 25156671
• Molecular Formula: C17H17N9O8S
• Molecular Weight: 507.45 g/mol
• Exact Mass: 507.09
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
• SMILES: [N-]=[N+]=Nc1nc(N)c2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C17H17N9O8S/c18-13-10-14(22-17(21-13)23-25-19)26(6-20-10)16-12(29)11(28)9(34-16)5-33-35(31,32)24-15(30)7-3-1-2-4-8(7)27/h1-4,6,9,11-12,16,27-29H,5H2,(H,24,30)(H2,18,21,22)/t9-,11-,12-,16-/m1/s1
• InChIKey: DWDARADGXFGSJZ-UBEDBUPSSA-N
• XLogP: -0.63
• TPSA: 260.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate (CID 25156671) is [(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate is [N-]=[N+]=Nc1nc(N)c2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?

The InChIKey is DWDARADGXFGSJZ-UBEDBUPSSA-N. The full InChI is InChI=1S/C17H17N9O8S/c18-13-10-14(22-17(21-13)23-25-19)26(6-20-10)16-12(29)11(28)9(34-16)5-33-35(31,32)24-15(30)7-3-1-2-4-8(7)27/h1-4,6,9,11-12,16,27-29H,5H2,(H,24,30)(H2,18,21,22)/t9-,11-,12-,16-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?

[(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate has a molecular weight of 507.45 g/mol, XLogP of -0.63, 7 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-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate is sourced from PubChem (CID 25156671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).