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

C20H24N6O8 — CID 135489642

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

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one (PubChem CID 135489642) has the molecular formula C20H24N6O8 and a molecular weight of 476.45 g/mol. Its IUPAC name is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
• PubChem CID: 135489642
• Molecular Formula: C20H24N6O8
• Molecular Weight: 476.45 g/mol
• Exact Mass: 476.17
• IUPAC Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
• SMILES: COc1cc(C=NNc2nc3c(=O)[nH]cnc3n2C2OC(CO)C(O)C2O)cc(OC)c1OC
• InChI: InChI=1S/C20H24N6O8/c1-31-10-4-9(5-11(32-2)16(10)33-3)6-23-25-20-24-13-17(21-8-22-18(13)30)26(20)19-15(29)14(28)12(7-27)34-19/h4-6,8,12,14-15,19,27-29H,7H2,1-3H3,(H,24,25)(H,21,22,30)
• InChIKey: IAEQAMXELCGPJJ-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 185.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.45
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one?

The IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one (CID 135489642) is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one.

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

The canonical SMILES for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one is COc1cc(C=NNc2nc3c(=O)[nH]cnc3n2C2OC(CO)C(O)C2O)cc(OC)c1OC.

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

The InChIKey is IAEQAMXELCGPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O8/c1-31-10-4-9(5-11(32-2)16(10)33-3)6-23-25-20-24-13-17(21-8-22-18(13)30)26(20)19-15(29)14(28)12(7-27)34-19/h4-6,8,12,14-15,19,27-29H,7H2,1-3H3,(H,24,25)(H,21,22,30).

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

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one has a molecular weight of 476.45 g/mol, XLogP of -0.80, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one is sourced from PubChem (CID 135489642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).