7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

C24H26N6O5 — CID 135613199

About 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 135613199) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 135613199
• Molecular Formula: C24H26N6O5
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.20
• IUPAC Name: 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
• SMILES: C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1)c1ccccc1O
• InChI: InChI=1S/C24H26N6O5/c1-15(18-11-7-8-12-19(18)32)26-27-23-25-21-20(22(33)29(3)24(34)28(21)2)30(23)13-16(31)14-35-17-9-5-4-6-10-17/h4-12,16,31-32H,13-14H2,1-3H3,(H,25,27)/b26-15+
• InChIKey: JAIZTRZOGLBQOX-CVKSISIWSA-N
• XLogP: 1.42
• TPSA: 135.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (CID 135613199) is 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1)c1ccccc1O.

What is the InChIKey of 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is JAIZTRZOGLBQOX-CVKSISIWSA-N. The full InChI is InChI=1S/C24H26N6O5/c1-15(18-11-7-8-12-19(18)32)26-27-23-25-21-20(22(33)29(3)24(34)28(21)2)30(23)13-16(31)14-35-17-9-5-4-6-10-17/h4-12,16,31-32H,13-14H2,1-3H3,(H,25,27)/b26-15+.

What are the key properties of 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?

7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 478.51 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 135613199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).