2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one

C18H29ClN4O2Si — CID 87278369

IUPAC2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one
SMILESC[C@@H]1CCCC[C@@H]1n1c(=O)n(COCC[Si](C)(C)C)c2cnc(Cl)nc21
InChIInChI=1S/C18H29ClN4O2Si/c1-13-7-5-6-8-14(13)23-16-15(11-20-17(19)21-16)22(18(23)24)12-25-9-10-26(2,3)4/h11,13-14H,5-10,12H2,1-4H3/t13-,14+/m1/s1
InChIKeyOCFAOQHTVVDKCM-KGLIPLIRSA-N
MW397.00 g/mol
LogP4.31
Rot. Bonds6

About 2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one

2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one (PubChem CID 87278369) has the molecular formula C18H29ClN4O2Si and a molecular weight of 397.00 g/mol. Its IUPAC name is 2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one.

Molecular Properties

Compound Name2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one
PubChem CID87278369
Molecular FormulaC18H29ClN4O2Si
Molecular Weight397.00 g/mol
Exact Mass396.17
IUPAC Name2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one
SMILESC[C@@H]1CCCC[C@@H]1n1c(=O)n(COCC[Si](C)(C)C)c2cnc(Cl)nc21
InChIInChI=1S/C18H29ClN4O2Si/c1-13-7-5-6-8-14(13)23-16-15(11-20-17(19)21-16)22(18(23)24)12-25-9-10-26(2,3)4/h11,13-14H,5-10,12H2,1-4H3/t13-,14+/m1/s1
InChIKeyOCFAOQHTVVDKCM-KGLIPLIRSA-N
XLogP4.31
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.00
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)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-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The IUPAC name of 2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one (CID 87278369) is 2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one.
What is the SMILES notation for 2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The canonical SMILES for 2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one is C[C@@H]1CCCC[C@@H]1n1c(=O)n(COCC[Si](C)(C)C)c2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The InChIKey is OCFAOQHTVVDKCM-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H29ClN4O2Si/c1-13-7-5-6-8-14(13)23-16-15(11-20-17(19)21-16)22(18(23)24)12-25-9-10-26(2,3)4/h11,13-14H,5-10,12H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one has a molecular weight of 397.00 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one is sourced from PubChem (CID 87278369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).