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

C23H24N6O6 — CID 135411978

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

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione (PubChem CID 135411978) has the molecular formula C23H24N6O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
• PubChem CID: 135411978
• Molecular Formula: C23H24N6O6
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.18
• IUPAC Name: 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
• SMILES: COc1ccc(OCC(O)Cn2c(N/N=C/c3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1
• InChI: InChI=1S/C23H24N6O6/c1-28-20-19(21(32)26-23(28)33)29(12-15(30)13-35-17-9-7-16(34-2)8-10-17)22(25-20)27-24-11-14-5-3-4-6-18(14)31/h3-11,15,30-31H,12-13H2,1-2H3,(H,25,27)(H,26,32,33)/b24-11+
• InChIKey: PYFCSWYUEDBLJX-BHGWPJFGSA-N
• XLogP: 1.02
• TPSA: 155.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
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-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?

The IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione (CID 135411978) is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione.

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

The canonical SMILES for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione is COc1ccc(OCC(O)Cn2c(N/N=C/c3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1.

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

The InChIKey is PYFCSWYUEDBLJX-BHGWPJFGSA-N. The full InChI is InChI=1S/C23H24N6O6/c1-28-20-19(21(32)26-23(28)33)29(12-15(30)13-35-17-9-7-16(34-2)8-10-17)22(25-20)27-24-11-14-5-3-4-6-18(14)31/h3-11,15,30-31H,12-13H2,1-2H3,(H,25,27)(H,26,32,33)/b24-11+.

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

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione has a molecular weight of 480.48 g/mol, XLogP of 1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 135411978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).