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

C77H75BrCl5IN28O9+4 — CID 158010458

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

2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one (PubChem CID 158010458) has the molecular formula C77H75BrCl5IN28O9+4 and a molecular weight of 1920.71 g/mol. Its IUPAC name is 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one.

Molecular Properties

• Compound Name: 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one
• PubChem CID: 158010458
• Molecular Formula: C77H75BrCl5IN28O9+4
• Molecular Weight: 1920.71 g/mol
• Exact Mass: 1916.29
• IUPAC Name: 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one
• SMILES: COc1c(C)c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c1C.Cc1c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c(C)c1Br.Cc1c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c(C)c1Cl.Cc1c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c(C)c1I
• InChI: InChI=1S/C20H21ClN7O3.C19H18BrClN7O2.C19H18Cl2N7O2.C19H18ClIN7O2/c1-11-8-28(30)14(12(2)16(11)31-3)10-27-18-15(17(21)24-19(22)25-18)26(20(27)29)9-13-6-4-5-7-23-13;2*1-10-7-28(30)13(11(2)14(10)20)9-27-17-15(16(21)24-18(22)25-17)26(19(27)29)8-12-5-3-4-6-23-12;1-10-7-28(30)13(11(2)14(10)21)9-27-17-15(16(20)24-18(22)25-17)26(19(27)29)8-12-5-3-4-6-23-12/h4-8,30H,9-10H2,1-3H3,(H2,22,24,25);3*3-7,30H,8-9H2,1-2H3,(H2,22,24,25)/q4*+1
• InChIKey: JHHAZTDYQOHMJO-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 472.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 17
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1920.71
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

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-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one?

The IUPAC name of 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one (CID 158010458) is 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one.

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

The canonical SMILES for 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one is COc1c(C)c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c1C.Cc1c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c(C)c1Br.Cc1c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c(C)c1Cl.Cc1c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c(C)c1I.

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

The InChIKey is JHHAZTDYQOHMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN7O3.C19H18BrClN7O2.C19H18Cl2N7O2.C19H18ClIN7O2/c1-11-8-28(30)14(12(2)16(11)31-3)10-27-18-15(17(21)24-19(22)25-18)26(20(27)29)9-13-6-4-5-7-23-13;2*1-10-7-28(30)13(11(2)14(10)20)9-27-17-15(16(21)24-18(22)25-17)26(19(27)29)8-12-5-3-4-6-23-12;1-10-7-28(30)13(11(2)14(10)21)9-27-17-15(16(20)24-18(22)25-17)26(19(27)29)8-12-5-3-4-6-23-12/h4-8,30H,9-10H2,1-3H3,(H2,22,24,25);3*3-7,30H,8-9H2,1-2H3,(H2,22,24,25)/q4*+1.

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

2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one has a molecular weight of 1920.71 g/mol, XLogP of 7.88, 17 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one is sourced from PubChem (CID 158010458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).