2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one

C13H15ClN4O2 — CID 164544813

IUPAC2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
SMILESCn1c(=O)n([C@@H]2CCOC3(CC3)C2)c2nc(Cl)ncc21
InChIInChI=1S/C13H15ClN4O2/c1-17-9-7-15-11(14)16-10(9)18(12(17)19)8-2-5-20-13(6-8)3-4-13/h7-8H,2-6H2,1H3/t8-/m1/s1
InChIKeyYCWLZAGTIHWJEG-MRVPVSSYSA-N
MW294.74 g/mol
LogP1.67
Rot. Bonds1

About 2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one

2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one (PubChem CID 164544813) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one.

Molecular Properties

Compound Name2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
PubChem CID164544813
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
SMILESCn1c(=O)n([C@@H]2CCOC3(CC3)C2)c2nc(Cl)ncc21
InChIInChI=1S/C13H15ClN4O2/c1-17-9-7-15-11(14)16-10(9)18(12(17)19)8-2-5-20-13(6-8)3-4-13/h7-8H,2-6H2,1H3/t8-/m1/s1
InChIKeyYCWLZAGTIHWJEG-MRVPVSSYSA-N
XLogP1.67
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one 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-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one?
The IUPAC name of 2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one (CID 164544813) is 2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one.
What is the SMILES notation for 2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one?
The canonical SMILES for 2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one is Cn1c(=O)n([C@@H]2CCOC3(CC3)C2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one?
The InChIKey is YCWLZAGTIHWJEG-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-17-9-7-15-11(14)16-10(9)18(12(17)19)8-2-5-20-13(6-8)3-4-13/h7-8H,2-6H2,1H3/t8-/m1/s1.
What are the key properties of 2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one?
2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one has a molecular weight of 294.74 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one is sourced from PubChem (CID 164544813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).