9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid

C10H14N4O8S — CID 136609748

About 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid

9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid (PubChem CID 136609748) has the molecular formula C10H14N4O8S and a molecular weight of 350.31 g/mol. Its IUPAC name is 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid.

Molecular Properties

• Compound Name: 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid
• PubChem CID: 136609748
• Molecular Formula: C10H14N4O8S
• Molecular Weight: 350.31 g/mol
• Exact Mass: 350.05
• IUPAC Name: 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid
• SMILES: O=c1[nH]c(S(=O)(=O)O)nc2c1NCN2[C@@H]1O[C@H](CO)[C@H](O)C1O
• InChI: InChI=1S/C10H14N4O8S/c15-1-3-5(16)6(17)9(22-3)14-2-11-4-7(14)12-10(13-8(4)18)23(19,20)21/h3,5-6,9,11,15-17H,1-2H2,(H,12,13,18)(H,19,20,21)/t3-,5+,6?,9-/m1/s1
• InChIKey: WVOAFRQFERKQKT-ACJOCUEISA-N
• XLogP: -3.36
• TPSA: 185.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.31
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid?

The IUPAC name of 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid (CID 136609748) is 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid.

What is the SMILES notation for 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid?

The canonical SMILES for 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid is O=c1[nH]c(S(=O)(=O)O)nc2c1NCN2[C@@H]1O[C@H](CO)[C@H](O)C1O.

What is the InChIKey of 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid?

The InChIKey is WVOAFRQFERKQKT-ACJOCUEISA-N. The full InChI is InChI=1S/C10H14N4O8S/c15-1-3-5(16)6(17)9(22-3)14-2-11-4-7(14)12-10(13-8(4)18)23(19,20)21/h3,5-6,9,11,15-17H,1-2H2,(H,12,13,18)(H,19,20,21)/t3-,5+,6?,9-/m1/s1.

What are the key properties of 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid?

9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid has a molecular weight of 350.31 g/mol, XLogP of -3.36, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid is sourced from PubChem (CID 136609748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).