8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

C16H18N4O3S — CID 2990476

IUPAC8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCOCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H18N4O3S/c1-19-13-12(14(21)18-15(19)22)20(8-9-23-2)16(17-13)24-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,21,22)
InChIKeyRFJVDKIUURHMTJ-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.36
Rot. Bonds6

About 8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (PubChem CID 2990476) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
PubChem CID2990476
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCOCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H18N4O3S/c1-19-13-12(14(21)18-15(19)22)20(8-9-23-2)16(17-13)24-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,21,22)
InChIKeyRFJVDKIUURHMTJ-UHFFFAOYSA-N
XLogP1.36
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
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
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
B-Raf IN 14
CID 985658
7-(2-Hydroxyethyl)-3-methyl-8-{(2E)-2-[(2E)-1-methyl-3-phenyl-2-propenylidene]hydrazino}-3,7-dihydro-1H-purine-2,6-dione
CID 6181239
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
Stk237441
CID 2785128
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-7-methyl-, (E)-
CID 6448754
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (CID 2990476) is 8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is COCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is RFJVDKIUURHMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-19-13-12(14(21)18-15(19)22)20(8-9-23-2)16(17-13)24-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,21,22).
What are the key properties of 8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 346.41 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 2990476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).