8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione

C27H23N7O5 — CID 3735631

About 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione

8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione (PubChem CID 3735631) has the molecular formula C27H23N7O5 and a molecular weight of 525.53 g/mol. Its IUPAC name is 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
• PubChem CID: 3735631
• Molecular Formula: C27H23N7O5
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.18
• IUPAC Name: 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(/N=N/c1c(O)[nH]c3ccccc13)n2CC(O)COc1ccc2ccccc2c1
• InChI: InChI=1S/C27H23N7O5/c1-33-23-22(25(37)30-27(33)38)34(13-17(35)14-39-18-11-10-15-6-2-3-7-16(15)12-18)26(29-23)32-31-21-19-8-4-5-9-20(19)28-24(21)36/h2-12,17,28,35-36H,13-14H2,1H3,(H,30,37,38)/b32-31+
• InChIKey: XEDJYGIJKPCNQI-QNEJGDQOSA-N
• XLogP: 3.62
• TPSA: 162.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione?

The IUPAC name of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione (CID 3735631) is 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione?

The canonical SMILES for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(/N=N/c1c(O)[nH]c3ccccc13)n2CC(O)COc1ccc2ccccc2c1.

What is the InChIKey of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione?

The InChIKey is XEDJYGIJKPCNQI-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H23N7O5/c1-33-23-22(25(37)30-27(33)38)34(13-17(35)14-39-18-11-10-15-6-2-3-7-16(15)12-18)26(29-23)32-31-21-19-8-4-5-9-20(19)28-24(21)36/h2-12,17,28,35-36H,13-14H2,1H3,(H,30,37,38)/b32-31+.

What are the key properties of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione?

8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 525.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3735631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).