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

C81H91BrCl5IN28O9+4 — CID 158662315

IUPAC2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
SMILESCOc1c(C)c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c1C.Cc1c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Br.Cc1c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl.Cc1c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1I
InChIInChI=1S/C21H25ClN7O3.C20H22BrClN7O2.C20H22Cl2N7O2.C20H22ClIN7O2/c1-13-11-29(31)15(14(2)17(13)32-3)12-28-19-16(18(22)24-20(23)25-19)27(21(28)30)10-6-9-26-7-4-5-8-26;2*1-12-10-29(31)14(13(2)15(12)21)11-28-18-16(17(22)24-19(23)25-18)27(20(28)30)9-5-8-26-6-3-4-7-26;1-12-10-29(31)14(13(2)15(12)22)11-28-18-16(17(21)24-19(23)25-18)27(20(28)30)9-5-8-26-6-3-4-7-26/h4-5,7-8,11,31H,6,9-10,12H2,1-3H3,(H2,23,24,25);3*3-4,6-7,10,31H,5,8-9,11H2,1-2H3,(H2,23,24,25)/q4*+1
InChIKeyBYTSSWMDBHKKNV-UHFFFAOYSA-N
MW1984.88 g/mol
LogP9.67
Rot. Bonds25

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

2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one (PubChem CID 158662315) has the molecular formula C81H91BrCl5IN28O9+4 and a molecular weight of 1984.88 g/mol. Its IUPAC name is 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one.

Molecular Properties

Compound Name2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
PubChem CID158662315
Molecular FormulaC81H91BrCl5IN28O9+4
Molecular Weight1984.88 g/mol
Exact Mass1980.42
IUPAC Name2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
SMILESCOc1c(C)c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c1C.Cc1c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Br.Cc1c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl.Cc1c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1I
InChIInChI=1S/C21H25ClN7O3.C20H22BrClN7O2.C20H22Cl2N7O2.C20H22ClIN7O2/c1-13-11-29(31)15(14(2)17(13)32-3)12-28-19-16(18(22)24-20(23)25-19)27(21(28)30)10-6-9-26-7-4-5-8-26;2*1-12-10-29(31)14(13(2)15(12)21)11-28-18-16(17(22)24-19(23)25-18)27(20(28)30)9-5-8-26-6-3-4-7-26;1-12-10-29(31)14(13(2)15(12)22)11-28-18-16(17(21)24-19(23)25-18)27(20(28)30)9-5-8-26-6-3-4-7-26/h4-5,7-8,11,31H,6,9-10,12H2,1-3H3,(H2,23,24,25);3*3-4,6-7,10,31H,5,8-9,11H2,1-2H3,(H2,23,24,25)/q4*+1
InChIKeyBYTSSWMDBHKKNV-UHFFFAOYSA-N
XLogP9.67
TPSA440.31 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001984.88
LogP ≤ 59.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

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'}

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

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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-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)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-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one (CID 158662315) is 2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)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-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)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-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one is COc1c(C)c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c1C.Cc1c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Br.Cc1c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl.Cc1c[n+](O)c(Cn2c(=O)n(CCCn3cccc3)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-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one?
The InChIKey is BYTSSWMDBHKKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN7O3.C20H22BrClN7O2.C20H22Cl2N7O2.C20H22ClIN7O2/c1-13-11-29(31)15(14(2)17(13)32-3)12-28-19-16(18(22)24-20(23)25-19)27(21(28)30)10-6-9-26-7-4-5-8-26;2*1-12-10-29(31)14(13(2)15(12)21)11-28-18-16(17(22)24-19(23)25-18)27(20(28)30)9-5-8-26-6-3-4-7-26;1-12-10-29(31)14(13(2)15(12)22)11-28-18-16(17(21)24-19(23)25-18)27(20(28)30)9-5-8-26-6-3-4-7-26/h4-5,7-8,11,31H,6,9-10,12H2,1-3H3,(H2,23,24,25);3*3-4,6-7,10,31H,5,8-9,11H2,1-2H3,(H2,23,24,25)/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-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one?
2-amino-9-[(4-bromo-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-6-chloro-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one has a molecular weight of 1984.88 g/mol, XLogP of 9.67, 25 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-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one is sourced from PubChem (CID 158662315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).