4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid

C18H21N6O8S+ — CID 171348349

About 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid

4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid (PubChem CID 171348349) has the molecular formula C18H21N6O8S+ and a molecular weight of 481.47 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid
• PubChem CID: 171348349
• Molecular Formula: C18H21N6O8S+
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.11
• IUPAC Name: 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid
• SMILES: Cn1c[n+]([C@@H]2O[C@H](CNS(=O)(=O)c3ccc(C(=O)O)cc3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C18H20N6O8S/c1-23-7-24(14-11(23)15(27)22-18(19)21-14)16-13(26)12(25)10(32-16)6-20-33(30,31)9-4-2-8(3-5-9)17(28)29/h2-5,7,10,12-13,16,20,25-26H,6H2,1H3,(H3-,19,21,22,27,28,29)/p+1/t10-,12-,13-,16-/m1/s1
• InChIKey: AWWBCTMRCFTUFB-XNIJJKJLSA-O
• XLogP: -2.57
• TPSA: 213.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid?

The IUPAC name of 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid (CID 171348349) is 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid.

What is the SMILES notation for 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid?

The canonical SMILES for 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid is Cn1c[n+]([C@@H]2O[C@H](CNS(=O)(=O)c3ccc(C(=O)O)cc3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid?

The InChIKey is AWWBCTMRCFTUFB-XNIJJKJLSA-O. The full InChI is InChI=1S/C18H20N6O8S/c1-23-7-24(14-11(23)15(27)22-18(19)21-14)16-13(26)12(25)10(32-16)6-20-33(30,31)9-4-2-8(3-5-9)17(28)29/h2-5,7,10,12-13,16,20,25-26H,6H2,1H3,(H3-,19,21,22,27,28,29)/p+1/t10-,12-,13-,16-/m1/s1.

What are the key properties of 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid?

4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid has a molecular weight of 481.47 g/mol, XLogP of -2.57, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 171348349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).