2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one

C22H23N9O3 — CID 135494965

About 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one

2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one (PubChem CID 135494965) has the molecular formula C22H23N9O3 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one
• PubChem CID: 135494965
• Molecular Formula: C22H23N9O3
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.19
• IUPAC Name: 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C(C=NNc2ccccc2)OC(C=NNc2ccccc2)CO)c(=O)[nH]1
• InChI: InChI=1S/C22H23N9O3/c23-22-27-20-19(21(33)28-22)24-14-31(20)18(12-26-30-16-9-5-2-6-10-16)34-17(13-32)11-25-29-15-7-3-1-4-8-15/h1-12,14,17-18,29-30,32H,13H2,(H3,23,27,28,33)
• InChIKey: BPDYNMZSFHWCRL-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 167.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one (CID 135494965) is 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one is Nc1nc2c(ncn2C(C=NNc2ccccc2)OC(C=NNc2ccccc2)CO)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one?

The InChIKey is BPDYNMZSFHWCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O3/c23-22-27-20-19(21(33)28-22)24-14-31(20)18(12-26-30-16-9-5-2-6-10-16)34-17(13-32)11-25-29-15-7-3-1-4-8-15/h1-12,14,17-18,29-30,32H,13H2,(H3,23,27,28,33).

What are the key properties of 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one?

2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one has a molecular weight of 461.49 g/mol, XLogP of 1.77, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one is sourced from PubChem (CID 135494965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).