8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione

C21H25N7O5 — CID 136793267

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

8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 136793267) has the molecular formula C21H25N7O5 and a molecular weight of 455.48 g/mol. Its IUPAC name is 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 136793267
• Molecular Formula: C21H25N7O5
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.19
• IUPAC Name: 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CC(C)OC[C@@H](O)Cn1c(/N=N/c2c(O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C21H25N7O5/c1-11(2)33-10-12(29)9-28-16-17(26(3)21(32)27(4)19(16)31)23-20(28)25-24-15-13-7-5-6-8-14(13)22-18(15)30/h5-8,11-12,22,29-30H,9-10H2,1-4H3/b25-24+/t12-/m0/s1
• InChIKey: LWJPWTRFRXGGGG-DESRBJQCSA-N
• XLogP: 1.82
• TPSA: 152.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	1.82
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-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione (CID 136793267) is 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione.

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

The canonical SMILES for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione is CC(C)OC[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-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is LWJPWTRFRXGGGG-DESRBJQCSA-N. The full InChI is InChI=1S/C21H25N7O5/c1-11(2)33-10-12(29)9-28-16-17(26(3)21(32)27(4)19(16)31)23-20(28)25-24-15-13-7-5-6-8-14(13)22-18(15)30/h5-8,11-12,22,29-30H,9-10H2,1-4H3/b25-24+/t12-/m0/s1.

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

8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 455.48 g/mol, XLogP of 1.82, 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-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 136793267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).