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

C23H24N6O6 — CID 135822110

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

8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 135822110) has the molecular formula C23H24N6O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
• PubChem CID: 135822110
• Molecular Formula: C23H24N6O6
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.18
• IUPAC Name: 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
• SMILES: Cc1ccc(OCC(O)Cn2c(N/N=C/c3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1
• InChI: InChI=1S/C23H24N6O6/c1-13-3-7-17(8-4-13)35-12-16(31)11-29-19-20(28(2)23(34)26-21(19)33)25-22(29)27-24-10-14-5-6-15(30)9-18(14)32/h3-10,16,30-32H,11-12H2,1-2H3,(H,25,27)(H,26,33,34)/b24-10+
• InChIKey: LBPSZBIAUDDMKV-YSURURNPSA-N
• XLogP: 1.03
• TPSA: 166.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 135822110) is 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

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

The canonical SMILES for 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione is Cc1ccc(OCC(O)Cn2c(N/N=C/c3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1.

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

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

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

8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 480.48 g/mol, XLogP of 1.03, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 135822110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).