8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine

C13H15ClN4O2 — CID 80715712

IUPAC8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine
SMILESCOc1ncnc2c1nc(CCl)n2C1CC2CCC1O2
InChIInChI=1S/C13H15ClN4O2/c1-19-13-11-12(15-6-16-13)18(10(5-14)17-11)8-4-7-2-3-9(8)20-7/h6-9H,2-5H2,1H3
InChIKeyBAYXUSOJNKIASI-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.07
Rot. Bonds3

About 8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine

8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine (PubChem CID 80715712) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine.

Molecular Properties

Compound Name8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine
PubChem CID80715712
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine
SMILESCOc1ncnc2c1nc(CCl)n2C1CC2CCC1O2
InChIInChI=1S/C13H15ClN4O2/c1-19-13-11-12(15-6-16-13)18(10(5-14)17-11)8-4-7-2-3-9(8)20-7/h6-9H,2-5H2,1H3
InChIKeyBAYXUSOJNKIASI-UHFFFAOYSA-N
XLogP2.07
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purin-8-amine
CID 80721385
6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione
CID 80719424
8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine
CID 103063822
8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine
CID 114109136
8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine
CID 113457936
8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
CID 106295052
6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
CID 116739246
4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037250
5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115322027
2-(2-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-4-carbonitrile
CID 104719849
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine
CID 82940592

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine?
The IUPAC name of 8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine (CID 80715712) is 8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine.
What is the SMILES notation for 8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine?
The canonical SMILES for 8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine is COc1ncnc2c1nc(CCl)n2C1CC2CCC1O2.
What is the InChIKey of 8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine?
The InChIKey is BAYXUSOJNKIASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-19-13-11-12(15-6-16-13)18(10(5-14)17-11)8-4-7-2-3-9(8)20-7/h6-9H,2-5H2,1H3.
What are the key properties of 8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine?
8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine has a molecular weight of 294.74 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine is sourced from PubChem (CID 80715712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).