7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione

C18H22N4O2S — CID 979250

IUPAC7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
SMILESCC(C)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C18H22N4O2S/c1-12(2)11-25-17-19-15-14(16(23)21(4)18(24)20(15)3)22(17)10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyNLCOIGLJQBEHOK-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.23
Rot. Bonds5

About 7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione

7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione (PubChem CID 979250) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
PubChem CID979250
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
SMILESCC(C)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C18H22N4O2S/c1-12(2)11-25-17-19-15-14(16(23)21(4)18(24)20(15)3)22(17)10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyNLCOIGLJQBEHOK-UHFFFAOYSA-N
XLogP2.23
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione with MolForge

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Related Compounds

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
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
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007
8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 986829
7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
CID 3775112
8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 41476147
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
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-(2-methylpropylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione (CID 979250) is 7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione is CC(C)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione?
The InChIKey is NLCOIGLJQBEHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12(2)11-25-17-19-15-14(16(23)21(4)18(24)20(15)3)22(17)10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione?
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione has a molecular weight of 358.47 g/mol, XLogP of 2.23, 5 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-(2-methylpropylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 979250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).