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

C14H20N4O3S — CID 78343046

IUPAC3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESC=C(C)CN1C(SC(C)C(C)=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H20N4O3S/c1-7(2)6-18-10-11(17(5)13(21)16-12(10)20)15-14(18)22-9(4)8(3)19/h9-11H,1,6H2,2-5H3,(H,16,20,21)
InChIKeyFEUUCOUENJNELJ-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.82
Rot. Bonds4

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

3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78343046) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione
PubChem CID78343046
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESC=C(C)CN1C(SC(C)C(C)=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H20N4O3S/c1-7(2)6-18-10-11(17(5)13(21)16-12(10)20)15-14(18)22-9(4)8(3)19/h9-11H,1,6H2,2-5H3,(H,16,20,21)
InChIKeyFEUUCOUENJNELJ-UHFFFAOYSA-N
XLogP0.82
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione (CID 78343046) is 3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione is C=C(C)CN1C(SC(C)C(C)=O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is FEUUCOUENJNELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-7(2)6-18-10-11(17(5)13(21)16-12(10)20)15-14(18)22-9(4)8(3)19/h9-11H,1,6H2,2-5H3,(H,16,20,21).
What are the key properties of 3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 324.41 g/mol, XLogP of 0.82, 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-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78343046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).