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

C17H17N7O5 — CID 136765526

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

7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione (PubChem CID 136765526) has the molecular formula C17H17N7O5 and a molecular weight of 399.37 g/mol. Its IUPAC name is 7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione
• PubChem CID: 136765526
• Molecular Formula: C17H17N7O5
• Molecular Weight: 399.37 g/mol
• Exact Mass: 399.13
• IUPAC Name: 7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(/N=N/c1c(O)[nH]c3ccccc13)n2C[C@@H](O)CO
• InChI: InChI=1S/C17H17N7O5/c1-23-13-12(15(28)20-17(23)29)24(6-8(26)7-25)16(19-13)22-21-11-9-4-2-3-5-10(9)18-14(11)27/h2-5,8,18,25-27H,6-7H2,1H3,(H,20,28,29)/b22-21+/t8-/m1/s1
• InChIKey: MYZHUXSJMYYACT-CUHMRLRESA-N
• XLogP: 0.38
• TPSA: 173.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.37
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	5
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 7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione (CID 136765526) is 7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione.

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

The canonical SMILES for 7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(/N=N/c1c(O)[nH]c3ccccc13)n2C[C@@H](O)CO.

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

The InChIKey is MYZHUXSJMYYACT-CUHMRLRESA-N. The full InChI is InChI=1S/C17H17N7O5/c1-23-13-12(15(28)20-17(23)29)24(6-8(26)7-25)16(19-13)22-21-11-9-4-2-3-5-10(9)18-14(11)27/h2-5,8,18,25-27H,6-7H2,1H3,(H,20,28,29)/b22-21+/t8-/m1/s1.

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

7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione has a molecular weight of 399.37 g/mol, XLogP of 0.38, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 136765526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).