6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine

C68H69Br5Cl2N30O7S — CID 158629582

About 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine

6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine (PubChem CID 158629582) has the molecular formula C68H69Br5Cl2N30O7S and a molecular weight of 1921.00 g/mol. Its IUPAC name is 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine.

Molecular Properties

• Compound Name: 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
• PubChem CID: 158629582
• Molecular Formula: C68H69Br5Cl2N30O7S
• Molecular Weight: 1921.00 g/mol
• Exact Mass: 1914.10
• IUPAC Name: 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
• SMILES: COc1c(C)c[n+]([O-])c(Cn2cnc3c(Br)nc(N)nc32)c1C.COc1c(C)c[n+]([O-])c(Cn2cnc3c(Cl)nc(N)nc32)c1C.CSc1c(C)c[n+]([O-])c(Cn2cnc3c(Br)nc(N)nc32)c1C.Cc1c[n+]([O-])c(Cn2cnc3c(Br)nc(N)nc32)c(C)c1Br.Cc1c[n+]([O-])c(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1Br
• InChI: InChI=1S/C14H15BrN6O2.C14H15BrN6OS.C14H15ClN6O2.C13H12Br2N6O.C13H12BrClN6O/c3*1-7-4-21(22)9(8(2)11(7)23-3)5-20-6-17-10-12(15)18-14(16)19-13(10)20;2*1-6-3-21(22)8(7(2)9(6)14)4-20-5-17-10-11(15)18-13(16)19-12(10)20/h3*4,6H,5H2,1-3H3,(H2,16,18,19);2*3,5H,4H2,1-2H3,(H2,16,18,19)
• InChIKey: HZAGNVULJXKQKB-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 501.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 13
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1921.00
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine?

The IUPAC name of 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine (CID 158629582) is 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine.

What is the SMILES notation for 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine?

The canonical SMILES for 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine is COc1c(C)c[n+]([O-])c(Cn2cnc3c(Br)nc(N)nc32)c1C.COc1c(C)c[n+]([O-])c(Cn2cnc3c(Cl)nc(N)nc32)c1C.CSc1c(C)c[n+]([O-])c(Cn2cnc3c(Br)nc(N)nc32)c1C.Cc1c[n+]([O-])c(Cn2cnc3c(Br)nc(N)nc32)c(C)c1Br.Cc1c[n+]([O-])c(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1Br.

What is the InChIKey of 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine?

The InChIKey is HZAGNVULJXKQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6O2.C14H15BrN6OS.C14H15ClN6O2.C13H12Br2N6O.C13H12BrClN6O/c3*1-7-4-21(22)9(8(2)11(7)23-3)5-20-6-17-10-12(15)18-14(16)19-13(10)20;2*1-6-3-21(22)8(7(2)9(6)14)4-20-5-17-10-11(15)18-13(16)19-12(10)20/h3*4,6H,5H2,1-3H3,(H2,16,18,19);2*3,5H,4H2,1-2H3,(H2,16,18,19).

What are the key properties of 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine?

6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine has a molecular weight of 1921.00 g/mol, XLogP of 9.39, 13 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;9-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-6-chloropurin-2-amine;6-bromo-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine;6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine is sourced from PubChem (CID 158629582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).