8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C25H28N6O6 — CID 135821893

About 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 135821893) has the molecular formula C25H28N6O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 135821893
• Molecular Formula: C25H28N6O6
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• SMILES: COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)COc2cccc(C)c2)ccc1O
• InChI: InChI=1S/C25H28N6O6/c1-15-6-5-7-18(10-15)37-14-17(32)13-31-21-22(29(2)25(35)30(3)23(21)34)27-24(31)28-26-12-16-8-9-19(33)20(11-16)36-4/h5-12,17,32-33H,13-14H2,1-4H3,(H,27,28)/b26-12+
• InChIKey: HVRHQUQMUKBTPQ-RPPGKUMJSA-N
• XLogP: 1.34
• TPSA: 145.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 135821893) is 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)COc2cccc(C)c2)ccc1O.

What is the InChIKey of 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is HVRHQUQMUKBTPQ-RPPGKUMJSA-N. The full InChI is InChI=1S/C25H28N6O6/c1-15-6-5-7-18(10-15)37-14-17(32)13-31-21-22(29(2)25(35)30(3)23(21)34)27-24(31)28-26-12-16-8-9-19(33)20(11-16)36-4/h5-12,17,32-33H,13-14H2,1-4H3,(H,27,28)/b26-12+.

What are the key properties of 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 508.54 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 135821893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).