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

C21H25ClN7O3+ — CID 59002317

IUPAC2-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
InChIInChI=1S/C21H25ClN7O3/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/h4-5,7-8,11,31H,6,9-10,12H2,1-3H3,(H2,23,24,25)/q+1
InChIKeyRYQWYQKQSOOOER-UHFFFAOYSA-N
MW458.93 g/mol
LogP1.92
Rot. Bonds7

About 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-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 59002317) has the molecular formula C21H25ClN7O3+ and a molecular weight of 458.93 g/mol. Its IUPAC name is 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-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
PubChem CID59002317
Molecular FormulaC21H25ClN7O3+
Molecular Weight458.93 g/mol
Exact Mass458.17
IUPAC Name2-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
InChIInChI=1S/C21H25ClN7O3/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/h4-5,7-8,11,31H,6,9-10,12H2,1-3H3,(H2,23,24,25)/q+1
InChIKeyRYQWYQKQSOOOER-UHFFFAOYSA-N
XLogP1.92
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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-(3-pyrrol-1-ylpropyl)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-(3-pyrrol-1-ylpropyl)purin-8-one (CID 59002317) is 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-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-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.
What is the InChIKey of 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 RYQWYQKQSOOOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN7O3/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/h4-5,7-8,11,31H,6,9-10,12H2,1-3H3,(H2,23,24,25)/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-(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 458.93 g/mol, XLogP of 1.92, 7 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-(3-pyrrol-1-ylpropyl)purin-8-one is sourced from PubChem (CID 59002317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).