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

C19H22N6O7 — CID 135606503

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

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one (PubChem CID 135606503) has the molecular formula C19H22N6O7 and a molecular weight of 446.42 g/mol. Its IUPAC name is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
• PubChem CID: 135606503
• Molecular Formula: C19H22N6O7
• Molecular Weight: 446.42 g/mol
• Exact Mass: 446.15
• IUPAC Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
• SMILES: CCOc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2C2OC(CO)C(O)C2O)c(O)c1
• InChI: InChI=1S/C19H22N6O7/c1-2-31-10-4-3-9(11(27)5-10)6-22-24-19-23-13-16(20-8-21-17(13)30)25(19)18-15(29)14(28)12(7-26)32-18/h3-6,8,12,14-15,18,26-29H,2,7H2,1H3,(H,23,24)(H,20,21,30)/b22-6+
• InChIKey: TWEGSIZLJUEXBT-GEVRCRHISA-N
• XLogP: -0.72
• TPSA: 187.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	-0.72
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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one?

The IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one (CID 135606503) is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one.

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

The canonical SMILES for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one is CCOc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2C2OC(CO)C(O)C2O)c(O)c1.

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

The InChIKey is TWEGSIZLJUEXBT-GEVRCRHISA-N. The full InChI is InChI=1S/C19H22N6O7/c1-2-31-10-4-3-9(11(27)5-10)6-22-24-19-23-13-16(20-8-21-17(13)30)25(19)18-15(29)14(28)12(7-26)32-18/h3-6,8,12,14-15,18,26-29H,2,7H2,1H3,(H,23,24)(H,20,21,30)/b22-6+.

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

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one has a molecular weight of 446.42 g/mol, XLogP of -0.72, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one is sourced from PubChem (CID 135606503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).