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

C20H23ClN7O3+ — CID 59002327

IUPAC2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
SMILESCOc1c(C)c(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c[n+](O)c1C
InChIInChI=1S/C20H23ClN7O3/c1-12-14(11-28(30)13(2)16(12)31-3)10-27-18-15(17(21)23-19(22)24-18)26(20(27)29)9-8-25-6-4-5-7-25/h4-7,11,30H,8-10H2,1-3H3,(H2,22,23,24)/q+1
InChIKeyBXLZBNPHWCUACA-UHFFFAOYSA-N
MW444.90 g/mol
LogP1.53
Rot. Bonds6

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

2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one (PubChem CID 59002327) has the molecular formula C20H23ClN7O3+ and a molecular weight of 444.90 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
PubChem CID59002327
Molecular FormulaC20H23ClN7O3+
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC Name2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
SMILESCOc1c(C)c(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c[n+](O)c1C
InChIInChI=1S/C20H23ClN7O3/c1-12-14(11-28(30)13(2)16(12)31-3)10-27-18-15(17(21)23-19(22)24-18)26(20(27)29)9-8-25-6-4-5-7-25/h4-7,11,30H,8-10H2,1-3H3,(H2,22,23,24)/q+1
InChIKeyBXLZBNPHWCUACA-UHFFFAOYSA-N
XLogP1.53
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 51.53
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one (CID 59002327) is 2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one is COc1c(C)c(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c[n+](O)c1C.
What is the InChIKey of 2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?
The InChIKey is BXLZBNPHWCUACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN7O3/c1-12-14(11-28(30)13(2)16(12)31-3)10-27-18-15(17(21)23-19(22)24-18)26(20(27)29)9-8-25-6-4-5-7-25/h4-7,11,30H,8-10H2,1-3H3,(H2,22,23,24)/q+1.
What are the key properties of 2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?
2-amino-6-chloro-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one has a molecular weight of 444.90 g/mol, XLogP of 1.53, 6 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-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one is sourced from PubChem (CID 59002327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).