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

C17H19N7O7 — CID 135510170

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

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one (PubChem CID 135510170) has the molecular formula C17H19N7O7 and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
• PubChem CID: 135510170
• Molecular Formula: C17H19N7O7
• Molecular Weight: 433.38 g/mol
• Exact Mass: 433.13
• IUPAC Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
• SMILES: Nc1nc2c(nc(NN=Cc3ccc(O)cc3O)n2C2OC(CO)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C17H19N7O7/c18-16-21-13-10(14(30)22-16)20-17(23-19-4-6-1-2-7(26)3-8(6)27)24(13)15-12(29)11(28)9(5-25)31-15/h1-4,9,11-12,15,25-29H,5H2,(H,20,23)(H3,18,21,22,30)
• InChIKey: JALOBGCHOYFPIW-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 224.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	433.38
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one (CID 135510170) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one is Nc1nc2c(nc(NN=Cc3ccc(O)cc3O)n2C2OC(CO)C(O)C2O)c(=O)[nH]1.

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

The InChIKey is JALOBGCHOYFPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O7/c18-16-21-13-10(14(30)22-16)20-17(23-19-4-6-1-2-7(26)3-8(6)27)24(13)15-12(29)11(28)9(5-25)31-15/h1-4,9,11-12,15,25-29H,5H2,(H,20,23)(H3,18,21,22,30).

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

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one has a molecular weight of 433.38 g/mol, XLogP of -1.83, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one is sourced from PubChem (CID 135510170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).