9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one

C18H20N6O7 — CID 135698880

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one (PubChem CID 135698880) has the molecular formula C18H20N6O7 and a molecular weight of 432.39 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
• PubChem CID: 135698880
• Molecular Formula: C18H20N6O7
• Molecular Weight: 432.39 g/mol
• Exact Mass: 432.14
• IUPAC Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
• SMILES: COc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)c1
• InChI: InChI=1S/C18H20N6O7/c1-30-9-3-2-8(10(26)4-9)5-21-23-18-22-12-15(19-7-20-16(12)29)24(18)17-14(28)13(27)11(6-25)31-17/h2-5,7,11,13-14,17,25-28H,6H2,1H3,(H,22,23)(H,19,20,29)/b21-5+/t11-,13-,14-,17-/m1/s1
• InChIKey: NXJFOGLJJYVYRV-WONXFWQZSA-N
• XLogP: -1.11
• TPSA: 187.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	432.39
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one?

The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one (CID 135698880) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one?

The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one is COc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)c1.

What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one?

The InChIKey is NXJFOGLJJYVYRV-WONXFWQZSA-N. The full InChI is InChI=1S/C18H20N6O7/c1-30-9-3-2-8(10(26)4-9)5-21-23-18-22-12-15(19-7-20-16(12)29)24(18)17-14(28)13(27)11(6-25)31-17/h2-5,7,11,13-14,17,25-28H,6H2,1H3,(H,22,23)(H,19,20,29)/b21-5+/t11-,13-,14-,17-/m1/s1.

What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one?

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one has a molecular weight of 432.39 g/mol, XLogP of -1.11, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one is sourced from PubChem (CID 135698880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).