[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate

C17H19N6O8S+ — CID 101417742

About [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate

[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate (PubChem CID 101417742) has the molecular formula C17H19N6O8S+ and a molecular weight of 467.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate
• PubChem CID: 101417742
• Molecular Formula: C17H19N6O8S+
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.10
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate
• SMILES: Nc1ncnc2c1[nH]c[n+]2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-1-3-9(24)4-2-8/h1-4,6-7,10,12-13,17,25-26H,5H2,(H4,18,19,20,22,24,27)/p+1/t10-,12-,13-,17-/m1/s1
• InChIKey: SGWZAKSMMFKDCY-CNEMSGBDSA-O
• XLogP: -2.16
• TPSA: 213.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate (CID 101417742) is [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate is Nc1ncnc2c1[nH]c[n+]2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate?

The InChIKey is SGWZAKSMMFKDCY-CNEMSGBDSA-O. The full InChI is InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-1-3-9(24)4-2-8/h1-4,6-7,10,12-13,17,25-26H,5H2,(H4,18,19,20,22,24,27)/p+1/t10-,12-,13-,17-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate?

[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate has a molecular weight of 467.44 g/mol, XLogP of -2.16, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate is sourced from PubChem (CID 101417742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).