8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

C12H18N4O2S — CID 22239926

IUPAC8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(COCC)nc21
InChIInChI=1S/C12H18N4O2S/c1-4-6-16-10-9(11(19-3)15-12(16)17)13-8(14-10)7-18-5-2/h4-7H2,1-3H3,(H,13,14)
InChIKeyPIHNQNMWNXDFOB-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.79
Rot. Bonds6

About 8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (PubChem CID 22239926) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.

Molecular Properties

Compound Name8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
PubChem CID22239926
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(COCC)nc21
InChIInChI=1S/C12H18N4O2S/c1-4-6-16-10-9(11(19-3)15-12(16)17)13-8(14-10)7-18-5-2/h4-7H2,1-3H3,(H,13,14)
InChIKeyPIHNQNMWNXDFOB-UHFFFAOYSA-N
XLogP1.79
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-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 8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The IUPAC name of 8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (CID 22239926) is 8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.
What is the SMILES notation for 8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The canonical SMILES for 8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is CCCn1c(=O)nc(SC)c2[nH]c(COCC)nc21.
What is the InChIKey of 8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The InChIKey is PIHNQNMWNXDFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-4-6-16-10-9(11(19-3)15-12(16)17)13-8(14-10)7-18-5-2/h4-7H2,1-3H3,(H,13,14).
What are the key properties of 8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one has a molecular weight of 282.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is sourced from PubChem (CID 22239926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).