7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione

C21H20N4O2S — CID 3362639

IUPAC7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H20N4O2S/c1-14-8-10-16(11-9-14)13-28-21-22-18-17(19(26)23-20(27)24(18)2)25(21)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,23,26,27)
InChIKeyPZRPBYRDJIHWNG-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.07
Rot. Bonds5

About 7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione

7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione (PubChem CID 3362639) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
PubChem CID3362639
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H20N4O2S/c1-14-8-10-16(11-9-14)13-28-21-22-18-17(19(26)23-20(27)24(18)2)25(21)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,23,26,27)
InChIKeyPZRPBYRDJIHWNG-UHFFFAOYSA-N
XLogP3.07
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 5310016
8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione
CID 1107648
8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3123428
8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3561241
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
CID 3120073
8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
CID 3113194
8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3113204
7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione
CID 122505989
8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 2985602

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione (CID 3362639) is 7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione is Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1.
What is the InChIKey of 7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The InChIKey is PZRPBYRDJIHWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-8-10-16(11-9-14)13-28-21-22-18-17(19(26)23-20(27)24(18)2)25(21)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,23,26,27).
What are the key properties of 7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione has a molecular weight of 392.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione is sourced from PubChem (CID 3362639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).