[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate

C19H23N7O7S — CID 137470714

About [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate

[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate (PubChem CID 137470714) has the molecular formula C19H23N7O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
• PubChem CID: 137470714
• Molecular Formula: C19H23N7O7S
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.14
• IUPAC Name: [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
• SMILES: CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2N)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H23N7O7S/c1-25(2)16-13-17(22-8-21-16)26(9-23-13)19-15(28)14(27)12(33-19)7-32-34(30,31)24-18(29)10-5-3-4-6-11(10)20/h3-6,8-9,12,14-15,19,27-28H,7,20H2,1-2H3,(H,24,29)/t12-,14-,15-,19-/m1/s1
• InChIKey: PVKWLMPTPPOSRV-QEPJRFBGSA-N
• XLogP: -1.21
• TPSA: 195.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.50
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate (CID 137470714) is [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate is CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2N)[C@@H](O)[C@H]1O.

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

The InChIKey is PVKWLMPTPPOSRV-QEPJRFBGSA-N. The full InChI is InChI=1S/C19H23N7O7S/c1-25(2)16-13-17(22-8-21-16)26(9-23-13)19-15(28)14(27)12(33-19)7-32-34(30,31)24-18(29)10-5-3-4-6-11(10)20/h3-6,8-9,12,14-15,19,27-28H,7,20H2,1-2H3,(H,24,29)/t12-,14-,15-,19-/m1/s1.

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

[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate has a molecular weight of 493.50 g/mol, XLogP of -1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate is sourced from PubChem (CID 137470714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).