7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione

C15H16N4O2S — CID 628923

IUPAC7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
SMILESCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C15H16N4O2S/c1-17-12-11(13(20)18(2)15(17)21)19(14(16-12)22-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyPRHXRBCBGWLZPG-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.20
Rot. Bonds3

About 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione

7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione (PubChem CID 628923) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
PubChem CID628923
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
SMILESCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C15H16N4O2S/c1-17-12-11(13(20)18(2)15(17)21)19(14(16-12)22-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyPRHXRBCBGWLZPG-UHFFFAOYSA-N
XLogP1.20
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 92972238
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
CID 82018291
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
CID 1173813

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione (CID 628923) is 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione is CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione?
The InChIKey is PRHXRBCBGWLZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-17-12-11(13(20)18(2)15(17)21)19(14(16-12)22-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione?
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione has a molecular weight of 316.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione is sourced from PubChem (CID 628923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).