8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C25H25N7O5 — CID 136915561

About 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 136915561) has the molecular formula C25H25N7O5 and a molecular weight of 503.52 g/mol. Its IUPAC name is 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 136915561
• Molecular Formula: C25H25N7O5
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.19
• IUPAC Name: 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cc1ccccc1OC[C@H](O)Cn1c(/N=N/c2c(O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C25H25N7O5/c1-14-8-4-7-11-18(14)37-13-15(33)12-32-20-21(30(2)25(36)31(3)23(20)35)27-24(32)29-28-19-16-9-5-6-10-17(16)26-22(19)34/h4-11,15,26,33-34H,12-13H2,1-3H3/b29-28+/t15-/m1/s1
• InChIKey: VQNDRPUUCHZKBA-FSGUPOOJSA-N
• XLogP: 2.78
• TPSA: 152.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 136915561) is 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is Cc1ccccc1OC[C@H](O)Cn1c(/N=N/c2c(O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is VQNDRPUUCHZKBA-FSGUPOOJSA-N. The full InChI is InChI=1S/C25H25N7O5/c1-14-8-4-7-11-18(14)37-13-15(33)12-32-20-21(30(2)25(36)31(3)23(20)35)27-24(32)29-28-19-16-9-5-6-10-17(16)26-22(19)34/h4-11,15,26,33-34H,12-13H2,1-3H3/b29-28+/t15-/m1/s1.

What are the key properties of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 503.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 136915561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).