3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione

C13H20N4O3S — CID 73453235

IUPAC3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)C
InChIInChI=1S/C13H20N4O3S/c1-7(2)5-17-9-10(14-13(17)21-6-8(3)18)16(4)12(20)15-11(9)19/h7,9-10H,5-6H2,1-4H3,(H,15,19,20)
InChIKeyQKJQMZQYKSUVRN-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.51
Rot. Bonds4

About 3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione

3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione (PubChem CID 73453235) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
PubChem CID73453235
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)C
InChIInChI=1S/C13H20N4O3S/c1-7(2)5-17-9-10(14-13(17)21-6-8(3)18)16(4)12(20)15-11(9)19/h7,9-10H,5-6H2,1-4H3,(H,15,19,20)
InChIKeyQKJQMZQYKSUVRN-UHFFFAOYSA-N
XLogP0.51
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione 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 3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione (CID 73453235) is 3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione is CC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)C.
What is the InChIKey of 3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is QKJQMZQYKSUVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-7(2)5-17-9-10(14-13(17)21-6-8(3)18)16(4)12(20)15-11(9)19/h7,9-10H,5-6H2,1-4H3,(H,15,19,20).
What are the key properties of 3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 312.40 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73453235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).