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

C20H21ClN7O3+ — CID 59002299

IUPAC2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one
SMILESCOc1c(C)c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C20H21ClN7O3/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/h4-8,30H,9-10H2,1-3H3,(H2,22,24,25)/q+1
InChIKeyIVWROKVYPBIXDH-UHFFFAOYSA-N
MW442.89 g/mol
LogP1.47
Rot. Bonds5

About 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-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one (PubChem CID 59002299) has the molecular formula C20H21ClN7O3+ and a molecular weight of 442.89 g/mol. Its IUPAC name is 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 Name2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one
PubChem CID59002299
Molecular FormulaC20H21ClN7O3+
Molecular Weight442.89 g/mol
Exact Mass442.14
IUPAC Name2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)purin-8-one
SMILESCOc1c(C)c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C20H21ClN7O3/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/h4-8,30H,9-10H2,1-3H3,(H2,22,24,25)/q+1
InChIKeyIVWROKVYPBIXDH-UHFFFAOYSA-N
XLogP1.47
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.89
LogP ≤ 51.47
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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)purin-8-one (CID 59002299) is 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-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-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.
What is the InChIKey of 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 IVWROKVYPBIXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN7O3/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/h4-8,30H,9-10H2,1-3H3,(H2,22,24,25)/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-(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 442.89 g/mol, XLogP of 1.47, 5 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-(pyridin-2-ylmethyl)purin-8-one is sourced from PubChem (CID 59002299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).