[(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate

C25H23N9O9S — CID 25158937

About [(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate

[(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate (PubChem CID 25158937) has the molecular formula C25H23N9O9S and a molecular weight of 625.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
• PubChem CID: 25158937
• Molecular Formula: C25H23N9O9S
• Molecular Weight: 625.58 g/mol
• Exact Mass: 625.13
• IUPAC Name: [(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
• SMILES: Nc1nc(-n2cc(-c3cccc(O)c3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C25H23N9O9S/c26-21-18-22(29-25(28-21)34-9-15(30-32-34)12-4-3-5-13(35)8-12)33(11-27-18)24-20(38)19(37)17(43-24)10-42-44(40,41)31-23(39)14-6-1-2-7-16(14)36/h1-9,11,17,19-20,24,35-38H,10H2,(H,31,39)(H2,26,28,29)/t17-,19-,20-,24-/m1/s1
• InChIKey: QJEOCSDHLUOISI-AGFSROSKSA-N
• XLogP: -0.62
• TPSA: 262.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.58
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?

The IUPAC name of [(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate (CID 25158937) is [(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-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-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate is Nc1nc(-n2cc(-c3cccc(O)c3)nn2)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-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?

The InChIKey is QJEOCSDHLUOISI-AGFSROSKSA-N. The full InChI is InChI=1S/C25H23N9O9S/c26-21-18-22(29-25(28-21)34-9-15(30-32-34)12-4-3-5-13(35)8-12)33(11-27-18)24-20(38)19(37)17(43-24)10-42-44(40,41)31-23(39)14-6-1-2-7-16(14)36/h1-9,11,17,19-20,24,35-38H,10H2,(H,31,39)(H2,26,28,29)/t17-,19-,20-,24-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?

[(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate has a molecular weight of 625.58 g/mol, XLogP of -0.62, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate is sourced from PubChem (CID 25158937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).