8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

C12H18N4O2S — CID 5021808

IUPAC8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C
InChIInChI=1S/C12H18N4O2S/c1-6-19-11-13-9-8(16(11)7(2)3)10(17)15(5)12(18)14(9)4/h7H,6H2,1-5H3
InChIKeyXFETXDUTCINEHP-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.13
Rot. Bonds3

About 8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 5021808) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
PubChem CID5021808
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C
InChIInChI=1S/C12H18N4O2S/c1-6-19-11-13-9-8(16(11)7(2)3)10(17)15(5)12(18)14(9)4/h7H,6H2,1-5H3
InChIKeyXFETXDUTCINEHP-UHFFFAOYSA-N
XLogP1.13
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione
CID 2967214
8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3189513
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3189509
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid
CID 129111120
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride
CID 131700942
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 71450579

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (CID 5021808) is 8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C.
What is the InChIKey of 8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is XFETXDUTCINEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-6-19-11-13-9-8(16(11)7(2)3)10(17)15(5)12(18)14(9)4/h7H,6H2,1-5H3.
What are the key properties of 8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 282.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 5021808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).