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

C24H26N6O5 — CID 135822302

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

7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 135822302) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 135822302
• Molecular Formula: C24H26N6O5
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.20
• IUPAC Name: 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cc1cccc(OCC(O)Cn2c(N/N=C/c3ccccc3O)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C24H26N6O5/c1-15-7-6-9-18(11-15)35-14-17(31)13-30-20-21(28(2)24(34)29(3)22(20)33)26-23(30)27-25-12-16-8-4-5-10-19(16)32/h4-12,17,31-32H,13-14H2,1-3H3,(H,26,27)/b25-12+
• InChIKey: FUROPRFWAMFOKP-BRJLIKDPSA-N
• XLogP: 1.33
• 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	1.33
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-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (CID 135822302) is 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

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

The canonical SMILES for 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is Cc1cccc(OCC(O)Cn2c(N/N=C/c3ccccc3O)nc3c2c(=O)n(C)c(=O)n3C)c1.

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

The InChIKey is FUROPRFWAMFOKP-BRJLIKDPSA-N. The full InChI is InChI=1S/C24H26N6O5/c1-15-7-6-9-18(11-15)35-14-17(31)13-30-20-21(28(2)24(34)29(3)22(20)33)26-23(30)27-25-12-16-8-4-5-10-19(16)32/h4-12,17,31-32H,13-14H2,1-3H3,(H,26,27)/b25-12+.

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

7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 478.51 g/mol, XLogP of 1.33, 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-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 135822302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).