2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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

C79H93BrCl5IN28O9+4 — CID 157176308

About 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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

2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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 157176308) has the molecular formula C79H93BrCl5IN28O9+4 and a molecular weight of 1962.87 g/mol. Its IUPAC name is 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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.

Molecular Properties

• Compound Name: 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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: 157176308
• Molecular Formula: C79H93BrCl5IN28O9+4
• Molecular Weight: 1962.87 g/mol
• Exact Mass: 1958.43
• IUPAC Name: 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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
• SMILES: COc1c(C)c[n+](O)c(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c1C.Cc1c[n+](O)c(Cn2c(=O)n(CCN(C(C)C)C(C)C)c3c(Cl)nc(N)nc32)c(C)c1I.Cc1c[n+](O)c(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Br.Cc1c[n+](O)c(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl
• InChI: InChI=1S/C21H30ClIN7O2.C20H23ClN7O3.C19H20BrClN7O2.C19H20Cl2N7O2/c1-11(2)27(12(3)4)7-8-28-17-18(22)25-20(24)26-19(17)29(21(28)31)10-15-14(6)16(23)13(5)9-30(15)32;1-12-10-28(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;2*1-11-9-28(30)13(12(2)14(11)20)10-27-17-15(16(21)23-18(22)24-17)26(19(27)29)8-7-25-5-3-4-6-25/h9,11-12,32H,7-8,10H2,1-6H3,(H2,24,25,26);4-7,10,30H,8-9,11H2,1-3H3,(H2,22,23,24);2*3-6,9,30H,7-8,10H2,1-2H3,(H2,22,23,24)/q4*+1
• InChIKey: JBJIVZRKKQQXLY-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 438.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1962.87
LogP ≤ 5	8.73
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-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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?

The IUPAC name of 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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 (CID 157176308) is 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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.

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

The canonical SMILES for 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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 is COc1c(C)c[n+](O)c(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c1C.Cc1c[n+](O)c(Cn2c(=O)n(CCN(C(C)C)C(C)C)c3c(Cl)nc(N)nc32)c(C)c1I.Cc1c[n+](O)c(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Br.Cc1c[n+](O)c(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl.

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

The InChIKey is JBJIVZRKKQQXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClIN7O2.C20H23ClN7O3.C19H20BrClN7O2.C19H20Cl2N7O2/c1-11(2)27(12(3)4)7-8-28-17-18(22)25-20(24)26-19(17)29(21(28)31)10-15-14(6)16(23)13(5)9-30(15)32;1-12-10-28(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;2*1-11-9-28(30)13(12(2)14(11)20)10-27-17-15(16(21)23-18(22)24-17)26(19(27)29)8-7-25-5-3-4-6-25/h9,11-12,32H,7-8,10H2,1-6H3,(H2,24,25,26);4-7,10,30H,8-9,11H2,1-3H3,(H2,22,23,24);2*3-6,9,30H,7-8,10H2,1-2H3,(H2,22,23,24)/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-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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?

2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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 1962.87 g/mol, XLogP of 8.73, 23 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-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]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 is sourced from PubChem (CID 157176308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).