1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione

C19H16N4O3S — CID 2822879

IUPAC1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione
SMILESCS(=O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1
InChIInChI=1S/C19H16N4O3S/c1-27(26)15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyQHSGADUQFRDVOX-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.66
Rot. Bonds4

About 1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione

1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione (PubChem CID 2822879) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione
PubChem CID2822879
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione
SMILESCS(=O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1
InChIInChI=1S/C19H16N4O3S/c1-27(26)15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyQHSGADUQFRDVOX-UHFFFAOYSA-N
XLogP1.66
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
CID 2822876
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 86764709
8-[4-[4-(4-Methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155530381
1-benzyl-3-phenyl-7H-purine-2,6-dione
CID 2823055
1-benzyl-3-(2-methylphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2823068
1,3-Dibenzyl-3,7-dihydro-purine-2,6-dione
CID 250782
1-Benzyl-3-methyl-3,7-dihydro-purine-2,6-dione
CID 11821203
8-[4-[4-(2-Methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155516277
8-[4-(4-Phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155564465
3-(2-methylphenyl)-1-phenethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2823112
1-benzyl-3-(2,6-dimethylphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2823202
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-[2-(phenylthio)phenyl]acetamide
CID 1250074

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione (CID 2822879) is 1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione is CS(=O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1.
What is the InChIKey of 1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione?
The InChIKey is QHSGADUQFRDVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-27(26)15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21).
What are the key properties of 1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione?
1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione has a molecular weight of 380.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 2822879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).