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

C14H22N4O3S — CID 73329126

IUPAC3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)C(C)SC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)C
InChIInChI=1S/C14H22N4O3S/c1-7(2)6-18-10-11(17(5)13(21)16-12(10)20)15-14(18)22-9(4)8(3)19/h7,9-11H,6H2,1-5H3,(H,16,20,21)
InChIKeyHGSVNOZMLQCLHS-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.90
Rot. Bonds4

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

3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione (PubChem CID 73329126) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione
PubChem CID73329126
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)C(C)SC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)C
InChIInChI=1S/C14H22N4O3S/c1-7(2)6-18-10-11(17(5)13(21)16-12(10)20)15-14(18)22-9(4)8(3)19/h7,9-11H,6H2,1-5H3,(H,16,20,21)
InChIKeyHGSVNOZMLQCLHS-UHFFFAOYSA-N
XLogP0.90
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione (CID 73329126) is 3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione is CC(=O)C(C)SC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)C.
What is the InChIKey of 3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is HGSVNOZMLQCLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-7(2)6-18-10-11(17(5)13(21)16-12(10)20)15-14(18)22-9(4)8(3)19/h7,9-11H,6H2,1-5H3,(H,16,20,21).
What are the key properties of 3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 326.42 g/mol, XLogP of 0.90, 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-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73329126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).