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

C15H18ClN6O4+ — CID 59002335

IUPAC2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one
SMILESCOc1c(C)c(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)[n+](O)c(OC)c1C
InChIInChI=1S/C15H17ClN6O4/c1-6-8(22(24)13(26-4)7(2)10(6)25-3)5-21-12-9(18-15(21)23)11(16)19-14(17)20-12/h5H2,1-4H3,(H3-,17,18,19,20,23,24)/p+1
InChIKeyPBFIHOUESRAHRN-UHFFFAOYSA-O
MW381.80 g/mol
LogP0.56
Rot. Bonds4

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

2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one (PubChem CID 59002335) has the molecular formula C15H18ClN6O4+ and a molecular weight of 381.80 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one
PubChem CID59002335
Molecular FormulaC15H18ClN6O4+
Molecular Weight381.80 g/mol
Exact Mass381.11
IUPAC Name2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one
SMILESCOc1c(C)c(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)[n+](O)c(OC)c1C
InChIInChI=1S/C15H17ClN6O4/c1-6-8(22(24)13(26-4)7(2)10(6)25-3)5-21-12-9(18-15(21)23)11(16)19-14(17)20-12/h5H2,1-4H3,(H3-,17,18,19,20,23,24)/p+1
InChIKeyPBFIHOUESRAHRN-UHFFFAOYSA-O
XLogP0.56
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

CID 89340305
CID 89340305
2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one
CID 86696631
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090
4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 58762824
2-amino-6-bromo-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one
CID 59002328
2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one
CID 71173184
2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one
CID 162767091
2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
CID 59002313
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
CID 155920144
6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
CID 16736528
2-amino-6-bromo-9-[(5-bromo-1-hydroxy-2,3,4-trimethoxy-2H-pyridin-6-yl)methyl]-7H-purin-8-one
CID 24783866
2-amino-4-chloro-7-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89110655

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one (CID 59002335) is 2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one is COc1c(C)c(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)[n+](O)c(OC)c1C.
What is the InChIKey of 2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one?
The InChIKey is PBFIHOUESRAHRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17ClN6O4/c1-6-8(22(24)13(26-4)7(2)10(6)25-3)5-21-12-9(18-15(21)23)11(16)19-14(17)20-12/h5H2,1-4H3,(H3-,17,18,19,20,23,24)/p+1.
What are the key properties of 2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one?
2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one has a molecular weight of 381.80 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-[(1-hydroxy-4,6-dimethoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7H-purin-8-one is sourced from PubChem (CID 59002335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).