6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile

C12H12ClN5O2 — CID 142057191

IUPAC6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile
SMILESCOCC1CCC(n2cnc3c(Cl)nc(C#N)nc32)O1
InChIInChI=1S/C12H12ClN5O2/c1-19-5-7-2-3-9(20-7)18-6-15-10-11(13)16-8(4-14)17-12(10)18/h6-7,9H,2-3,5H2,1H3
InChIKeyNLWJIOBOTKUACL-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.68
Rot. Bonds3

About 6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile

6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile (PubChem CID 142057191) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is 6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile
PubChem CID142057191
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Name6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile
SMILESCOCC1CCC(n2cnc3c(Cl)nc(C#N)nc32)O1
InChIInChI=1S/C12H12ClN5O2/c1-19-5-7-2-3-9(20-7)18-6-15-10-11(13)16-8(4-14)17-12(10)18/h6-7,9H,2-3,5H2,1H3
InChIKeyNLWJIOBOTKUACL-UHFFFAOYSA-N
XLogP1.68
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210
[[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
CID 174101776
6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
CID 150598800
6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine
CID 142875087
2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol
CID 144952503
5,7-dichloro-3-[(2S,5S)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-b]pyridine
CID 11740365
9-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-chloropurin-6-amine
CID 11101039
6-chloro-9-[(2R,3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-2-amine
CID 157481139
9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
CID 142057184
6-(naphthalen-1-ylmethylamino)-9-[5-(nitrosomethyl)oxolan-2-yl]purine-2-carbonitrile
CID 142057186
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-6,8-dimethylpurine
CID 167678513

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile?
The IUPAC name of 6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile (CID 142057191) is 6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile.
What is the SMILES notation for 6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile?
The canonical SMILES for 6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile is COCC1CCC(n2cnc3c(Cl)nc(C#N)nc32)O1.
What is the InChIKey of 6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile?
The InChIKey is NLWJIOBOTKUACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c1-19-5-7-2-3-9(20-7)18-6-15-10-11(13)16-8(4-14)17-12(10)18/h6-7,9H,2-3,5H2,1H3.
What are the key properties of 6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile?
6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile has a molecular weight of 293.71 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile is sourced from PubChem (CID 142057191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).