8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione

C15H16N4O2S — CID 678087

IUPAC8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
SMILESCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H16N4O2S/c1-3-19-11-12(18(2)14(21)17-13(11)20)16-15(19)22-9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,17,20,21)
InChIKeyFTJWLLBKZHBSLU-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.74
Rot. Bonds4

About 8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione

8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione (PubChem CID 678087) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
PubChem CID678087
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
SMILESCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H16N4O2S/c1-3-19-11-12(18(2)14(21)17-13(11)20)16-15(19)22-9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,17,20,21)
InChIKeyFTJWLLBKZHBSLU-UHFFFAOYSA-N
XLogP1.74
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione
CID 1107648
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
CID 646025
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785
8-[(4-fluorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3807129
8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 981765
8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3113204
8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
CID 3113194
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3117104
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione (CID 678087) is 8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione is CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione?
The InChIKey is FTJWLLBKZHBSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-3-19-11-12(18(2)14(21)17-13(11)20)16-15(19)22-9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,17,20,21).
What are the key properties of 8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione?
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione has a molecular weight of 316.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 678087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).