2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one

C20H23ClN7O3+ — CID 59002313

About 2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one

2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one (PubChem CID 59002313) has the molecular formula C20H23ClN7O3+ and a molecular weight of 444.90 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one.

Molecular Properties

• Compound Name: 2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
• PubChem CID: 59002313
• Molecular Formula: C20H23ClN7O3+
• Molecular Weight: 444.90 g/mol
• Exact Mass: 444.15
• IUPAC Name: 2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
• SMILES: COc1c(C)c[n+](O)c(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C20H23ClN7O3/c1-12-10-28(30)14(13(2)16(12)31-3)11-27-18-15(17(21)23-19(22)24-18)26(20(27)29)9-8-25-6-4-5-7-25/h4-7,10,30H,8-9,11H2,1-3H3,(H2,22,23,24)/q+1
• InChIKey: WKCGVMDNBALCBT-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.90
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?

The IUPAC name of 2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one (CID 59002313) is 2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one.

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

The canonical SMILES for 2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one is COc1c(C)c[n+](O)c(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c1C.

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

The InChIKey is WKCGVMDNBALCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN7O3/c1-12-10-28(30)14(13(2)16(12)31-3)11-27-18-15(17(21)23-19(22)24-18)26(20(27)29)9-8-25-6-4-5-7-25/h4-7,10,30H,8-9,11H2,1-3H3,(H2,22,23,24)/q+1.

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

2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one has a molecular weight of 444.90 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one is sourced from PubChem (CID 59002313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).