2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile

C12H12ClN5O2 — CID 162680307

IUPAC2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
SMILESN#CCn1c(=O)n(C2CCOCC2)c2nc(Cl)ncc21
InChIInChI=1S/C12H12ClN5O2/c13-11-15-7-9-10(16-11)18(8-1-5-20-6-2-8)12(19)17(9)4-3-14/h7-8H,1-2,4-6H2
InChIKeyMBPAOXNNKGHDCY-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.12
Rot. Bonds2

About 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile

2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile (PubChem CID 162680307) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
PubChem CID162680307
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Name2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
SMILESN#CCn1c(=O)n(C2CCOCC2)c2nc(Cl)ncc21
InChIInChI=1S/C12H12ClN5O2/c13-11-15-7-9-10(16-11)18(8-1-5-20-6-2-8)12(19)17(9)4-3-14/h7-8H,1-2,4-6H2
InChIKeyMBPAOXNNKGHDCY-UHFFFAOYSA-N
XLogP1.12
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile?
The IUPAC name of 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile (CID 162680307) is 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile.
What is the SMILES notation for 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile?
The canonical SMILES for 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile is N#CCn1c(=O)n(C2CCOCC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile?
The InChIKey is MBPAOXNNKGHDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c13-11-15-7-9-10(16-11)18(8-1-5-20-6-2-8)12(19)17(9)4-3-14/h7-8H,1-2,4-6H2.
What are the key properties of 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile?
2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile has a molecular weight of 293.71 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile is sourced from PubChem (CID 162680307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).