9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one

C17H18N6O6 — CID 162001493

About 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one

9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one (PubChem CID 162001493) has the molecular formula C17H18N6O6 and a molecular weight of 402.37 g/mol. Its IUPAC name is 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one
• PubChem CID: 162001493
• Molecular Formula: C17H18N6O6
• Molecular Weight: 402.37 g/mol
• Exact Mass: 402.13
• IUPAC Name: 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one
• SMILES: Cc1ccc(/N=N/c2nc3c(ncn3C3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]2)c(O)c1
• InChI: InChI=1S/C17H18N6O6/c1-7-2-3-8(9(25)4-7)21-22-17-19-14-11(15(28)20-17)18-6-23(14)16-13(27)12(26)10(5-24)29-16/h2-4,6,10,12-13,16,24-27H,5H2,1H3,(H,19,20,28)/b22-21+/t10-,12-,13-,16?/m1/s1
• InChIKey: XOKUQYCMYNTLHC-SJTSZTQHSA-N
• XLogP: 0.16
• TPSA: 178.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.37
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one?

The IUPAC name of 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one (CID 162001493) is 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one.

What is the SMILES notation for 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one?

The canonical SMILES for 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one is Cc1ccc(/N=N/c2nc3c(ncn3C3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]2)c(O)c1.

What is the InChIKey of 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one?

The InChIKey is XOKUQYCMYNTLHC-SJTSZTQHSA-N. The full InChI is InChI=1S/C17H18N6O6/c1-7-2-3-8(9(25)4-7)21-22-17-19-14-11(15(28)20-17)18-6-23(14)16-13(27)12(26)10(5-24)29-16/h2-4,6,10,12-13,16,24-27H,5H2,1H3,(H,19,20,28)/b22-21+/t10-,12-,13-,16?/m1/s1.

What are the key properties of 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one?

9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one has a molecular weight of 402.37 g/mol, XLogP of 0.16, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(2-hydroxy-4-methylphenyl)diazenyl]-1H-purin-6-one is sourced from PubChem (CID 162001493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).