1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione

C15H14N4O3S — CID 155927311

IUPAC1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione
SMILESCc1ccc(C(=O)CSc2nc3[nH]c(=O)n(C)c(=O)c3[nH]2)cc1
InChIInChI=1S/C15H14N4O3S/c1-8-3-5-9(6-4-8)10(20)7-23-14-16-11-12(17-14)18-15(22)19(2)13(11)21/h3-6H,7H2,1-2H3,(H,16,17)(H,18,22)
InChIKeyITGDTFRFKAAPLC-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.23
Rot. Bonds4

About 1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione

1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione (PubChem CID 155927311) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione
PubChem CID155927311
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione
SMILESCc1ccc(C(=O)CSc2nc3[nH]c(=O)n(C)c(=O)c3[nH]2)cc1
InChIInChI=1S/C15H14N4O3S/c1-8-3-5-9(6-4-8)10(20)7-23-14-16-11-12(17-14)18-15(22)19(2)13(11)21/h3-6H,7H2,1-2H3,(H,16,17)(H,18,22)
InChIKeyITGDTFRFKAAPLC-UHFFFAOYSA-N
XLogP1.23
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione (CID 155927311) is 1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione is Cc1ccc(C(=O)CSc2nc3[nH]c(=O)n(C)c(=O)c3[nH]2)cc1.
What is the InChIKey of 1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione?
The InChIKey is ITGDTFRFKAAPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-8-3-5-9(6-4-8)10(20)7-23-14-16-11-12(17-14)18-15(22)19(2)13(11)21/h3-6H,7H2,1-2H3,(H,16,17)(H,18,22).
What are the key properties of 1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione?
1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione has a molecular weight of 330.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 155927311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).