6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine

C14H15ClN6O2 — CID 16736528

IUPAC6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
SMILESCOc1c(C)c[n+]([O-])c(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C14H15ClN6O2/c1-7-4-21(22)9(8(2)11(7)23-3)5-20-6-17-10-12(15)18-14(16)19-13(10)20/h4,6H,5H2,1-3H3,(H2,16,18,19)
InChIKeyFLKOQKIGYYKSHM-UHFFFAOYSA-N
MW334.77 g/mol
LogP1.37
Rot. Bonds3

About 6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine

6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine (PubChem CID 16736528) has the molecular formula C14H15ClN6O2 and a molecular weight of 334.77 g/mol. Its IUPAC name is 6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
PubChem CID16736528
Molecular FormulaC14H15ClN6O2
Molecular Weight334.77 g/mol
Exact Mass334.09
IUPAC Name6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
SMILESCOc1c(C)c[n+]([O-])c(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C14H15ClN6O2/c1-7-4-21(22)9(8(2)11(7)23-3)5-20-6-17-10-12(15)18-14(16)19-13(10)20/h4,6H,5H2,1-3H3,(H2,16,18,19)
InChIKeyFLKOQKIGYYKSHM-UHFFFAOYSA-N
XLogP1.37
TPSA105.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine (CID 16736528) is 6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine is COc1c(C)c[n+]([O-])c(Cn2cnc3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine?
The InChIKey is FLKOQKIGYYKSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O2/c1-7-4-21(22)9(8(2)11(7)23-3)5-20-6-17-10-12(15)18-14(16)19-13(10)20/h4,6H,5H2,1-3H3,(H2,16,18,19).
What are the key properties of 6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine?
6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine has a molecular weight of 334.77 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine is sourced from PubChem (CID 16736528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).