8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine

C11H13ClN4OS — CID 103063822

IUPAC8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine
SMILESCOc1ncnc2c1nc(CCl)n2C1CCSC1
InChIInChI=1S/C11H13ClN4OS/c1-17-11-9-10(13-6-14-11)16(8(4-12)15-9)7-2-3-18-5-7/h6-7H,2-5H2,1H3
InChIKeySMSVFFILOGDMIN-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.25
Rot. Bonds3

About 8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine

8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine (PubChem CID 103063822) has the molecular formula C11H13ClN4OS and a molecular weight of 284.77 g/mol. Its IUPAC name is 8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine.

Molecular Properties

Compound Name8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine
PubChem CID103063822
Molecular FormulaC11H13ClN4OS
Molecular Weight284.77 g/mol
Exact Mass284.05
IUPAC Name8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine
SMILESCOc1ncnc2c1nc(CCl)n2C1CCSC1
InChIInChI=1S/C11H13ClN4OS/c1-17-11-9-10(13-6-14-11)16(8(4-12)15-9)7-2-3-18-5-7/h6-7H,2-5H2,1H3
InChIKeySMSVFFILOGDMIN-UHFFFAOYSA-N
XLogP2.25
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.25
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

8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine
CID 80715712
2-(chloromethyl)-6-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063842
8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine
CID 113457936
8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine
CID 114109136
2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063828
4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037250
8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
CID 106295052
8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine
CID 82940592
(4,6-dimethoxypyrimidin-5-yl)-[4-(thiolan-3-yl)piperazin-1-yl]methanone
CID 154750114
2,5-dimethyl-1-(thiolan-3-yl)pyrrole
CID 103064400
6-methoxy-9-(2-thiomorpholin-4-ylethyl)purin-8-amine
CID 106326325
8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine
CID 104763355

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine?
The IUPAC name of 8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine (CID 103063822) is 8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine.
What is the SMILES notation for 8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine?
The canonical SMILES for 8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine is COc1ncnc2c1nc(CCl)n2C1CCSC1.
What is the InChIKey of 8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine?
The InChIKey is SMSVFFILOGDMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS/c1-17-11-9-10(13-6-14-11)16(8(4-12)15-9)7-2-3-18-5-7/h6-7H,2-5H2,1H3.
What are the key properties of 8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine?
8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine has a molecular weight of 284.77 g/mol, XLogP of 2.25, 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-(thiolan-3-yl)purine is sourced from PubChem (CID 103063822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).