7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione

C14H14N4O2S — CID 817983

IUPAC7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione
SMILESCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C14H14N4O2S/c1-17-11-10(12(19)16-13(17)20)18(14(15-11)21-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,19,20)
InChIKeyVVFPFPZPOHNMBQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.19
Rot. Bonds3

About 7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione

7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione (PubChem CID 817983) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione
PubChem CID817983
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione
SMILESCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C14H14N4O2S/c1-17-11-10(12(19)16-13(17)20)18(14(15-11)21-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,19,20)
InChIKeyVVFPFPZPOHNMBQ-UHFFFAOYSA-N
XLogP1.19
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
1,3-Diethyl-8-phenylxanthine
CID 1328
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione (CID 817983) is 7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione is CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione?
The InChIKey is VVFPFPZPOHNMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-17-11-10(12(19)16-13(17)20)18(14(15-11)21-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,19,20).
What are the key properties of 7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione?
7-benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione has a molecular weight of 302.36 g/mol, XLogP of 1.19, 3 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-methylsulfanylpurine-2,6-dione is sourced from PubChem (CID 817983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).