3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione

C8H12N4O2S — CID 45023590

IUPAC3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione
SMILESCSC1=NC2C(C(=O)NC(=O)N2C)N1C
InChIInChI=1S/C8H12N4O2S/c1-11-4-5(9-8(11)15-3)12(2)7(14)10-6(4)13/h4-5H,1-3H3,(H,10,13,14)
InChIKeyFYWLHPLHMNJPOT-UHFFFAOYSA-N
MW228.28 g/mol
LogP-0.47
Rot. Bonds

About 3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione

3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione (PubChem CID 45023590) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione
PubChem CID45023590
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC Name3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione
SMILESCSC1=NC2C(C(=O)NC(=O)N2C)N1C
InChIInChI=1S/C8H12N4O2S/c1-11-4-5(9-8(11)15-3)12(2)7(14)10-6(4)13/h4-5H,1-3H3,(H,10,13,14)
InChIKeyFYWLHPLHMNJPOT-UHFFFAOYSA-N
XLogP-0.47
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione (CID 45023590) is 3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione is CSC1=NC2C(C(=O)NC(=O)N2C)N1C.
What is the InChIKey of 3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione?
The InChIKey is FYWLHPLHMNJPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c1-11-4-5(9-8(11)15-3)12(2)7(14)10-6(4)13/h4-5H,1-3H3,(H,10,13,14).
What are the key properties of 3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione?
3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione has a molecular weight of 228.28 g/mol, XLogP of -0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 45023590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).