8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine

C13H19ClN4O — CID 113457936

IUPAC8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine
SMILESCOc1ncnc2c1nc(CCl)n2C(C)C(C)(C)C
InChIInChI=1S/C13H19ClN4O/c1-8(13(2,3)4)18-9(6-14)17-10-11(18)15-7-16-12(10)19-5/h7-8H,6H2,1-5H3
InChIKeyMQGOUAOPZMTNLC-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.18
Rot. Bonds3

About 8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine

8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine (PubChem CID 113457936) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is 8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine.

Molecular Properties

Compound Name8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine
PubChem CID113457936
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine
SMILESCOc1ncnc2c1nc(CCl)n2C(C)C(C)(C)C
InChIInChI=1S/C13H19ClN4O/c1-8(13(2,3)4)18-9(6-14)17-10-11(18)15-7-16-12(10)19-5/h7-8H,6H2,1-5H3
InChIKeyMQGOUAOPZMTNLC-UHFFFAOYSA-N
XLogP3.18
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
CID 106295052
2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine
CID 82950227
8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine
CID 104763355
8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine
CID 103063822
4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037250
8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine
CID 80715712
6-ethoxy-8-ethyl-9-propan-2-ylpurine
CID 101199592
5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104829067
8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine
CID 114109136
8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine
CID 82940592
3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine
CID 79293279
2-(2-chloroethyl)-3-(3,3-dimethylbutan-2-yl)-5-methylimidazo[4,5-b]pyridine
CID 104829146

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine?
The IUPAC name of 8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine (CID 113457936) is 8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine.
What is the SMILES notation for 8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine?
The canonical SMILES for 8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine is COc1ncnc2c1nc(CCl)n2C(C)C(C)(C)C.
What is the InChIKey of 8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine?
The InChIKey is MQGOUAOPZMTNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-8(13(2,3)4)18-9(6-14)17-10-11(18)15-7-16-12(10)19-5/h7-8H,6H2,1-5H3.
What are the key properties of 8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine?
8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine has a molecular weight of 282.77 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine is sourced from PubChem (CID 113457936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).