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

C24H26N6O6 — CID 135720015

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

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 135720015) has the molecular formula C24H26N6O6 and a molecular weight of 494.51 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 135720015
• Molecular Formula: C24H26N6O6
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.19
• IUPAC Name: 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
• SMILES: COc1ccc(OCC(O)Cn2c(N/N=C/c3ccc(O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C24H26N6O6/c1-28-21-20(22(33)29(2)24(28)34)30(13-17(32)14-36-19-10-8-18(35-3)9-11-19)23(26-21)27-25-12-15-4-6-16(31)7-5-15/h4-12,17,31-32H,13-14H2,1-3H3,(H,26,27)/b25-12+
• InChIKey: RKUFKQWOXHNJGR-BRJLIKDPSA-N
• XLogP: 1.03
• TPSA: 145.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	1.03
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 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (CID 135720015) is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

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

The canonical SMILES for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(OCC(O)Cn2c(N/N=C/c3ccc(O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1.

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

The InChIKey is RKUFKQWOXHNJGR-BRJLIKDPSA-N. The full InChI is InChI=1S/C24H26N6O6/c1-28-21-20(22(33)29(2)24(28)34)30(13-17(32)14-36-19-10-8-18(35-3)9-11-19)23(26-21)27-25-12-15-4-6-16(31)7-5-15/h4-12,17,31-32H,13-14H2,1-3H3,(H,26,27)/b25-12+.

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

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 494.51 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 135720015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).