2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one

C13H13BrIN6O2+ — CID 59002328

About 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one

2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one (PubChem CID 59002328) has the molecular formula C13H13BrIN6O2+ and a molecular weight of 492.10 g/mol. Its IUPAC name is 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one
• PubChem CID: 59002328
• Molecular Formula: C13H13BrIN6O2+
• Molecular Weight: 492.10 g/mol
• Exact Mass: 490.93
• IUPAC Name: 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one
• SMILES: Cc1c[n+](O)c(Cn2c(=O)[nH]c3c(Br)nc(N)nc32)c(C)c1I
• InChI: InChI=1S/C13H12BrIN6O2/c1-5-3-21(23)7(6(2)8(5)15)4-20-11-9(17-13(20)22)10(14)18-12(16)19-11/h3H,4H2,1-2H3,(H3-,16,17,18,19,22,23)/p+1
• InChIKey: YRUNUCAYYAAXDW-UHFFFAOYSA-O
• XLogP: 1.26
• TPSA: 113.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.10
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one?

The IUPAC name of 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one (CID 59002328) is 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one.

What is the SMILES notation for 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one?

The canonical SMILES for 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one is Cc1c[n+](O)c(Cn2c(=O)[nH]c3c(Br)nc(N)nc32)c(C)c1I.

What is the InChIKey of 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one?

The InChIKey is YRUNUCAYYAAXDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12BrIN6O2/c1-5-3-21(23)7(6(2)8(5)15)4-20-11-9(17-13(20)22)10(14)18-12(16)19-11/h3H,4H2,1-2H3,(H3-,16,17,18,19,22,23)/p+1.

What are the key properties of 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one?

2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one has a molecular weight of 492.10 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one is sourced from PubChem (CID 59002328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).