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

C15H16N4O2S — CID 153298149

IUPAC1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
SMILESCSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C
InChIInChI=1S/C15H16N4O2S/c1-17-11-12(16-14(17)22-3)18(2)15(21)19(13(11)20)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyINNPUXRJSBKAPL-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.20
Rot. Bonds3

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

1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione (PubChem CID 153298149) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
PubChem CID153298149
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
SMILESCSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C
InChIInChI=1S/C15H16N4O2S/c1-17-11-12(16-14(17)22-3)18(2)15(21)19(13(11)20)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyINNPUXRJSBKAPL-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-methylsulfanylpurine-2,6-dione
CID 628923
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
CID 82018291
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione
CID 1013499
8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3939958
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298197
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
CID 2816244
2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4897717
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione?
The IUPAC name of 1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione (CID 153298149) is 1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione.
What is the SMILES notation for 1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione?
The canonical SMILES for 1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione is CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C.
What is the InChIKey of 1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione?
The InChIKey is INNPUXRJSBKAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-17-11-12(16-14(17)22-3)18(2)15(21)19(13(11)20)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione?
1-benzyl-3,7-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 1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione is sourced from PubChem (CID 153298149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).