8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

C17H20N4O3S — CID 71455926

IUPAC8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C17H20N4O3S/c1-19-13-14(20(2)17(23)21(3)15(13)22)18-16(19)25-10-9-11-5-7-12(24-4)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyVWUGZHNYYIMLGZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.31
Rot. Bonds5

About 8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 71455926) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID71455926
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C17H20N4O3S/c1-19-13-14(20(2)17(23)21(3)15(13)22)18-16(19)25-10-9-11-5-7-12(24-4)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyVWUGZHNYYIMLGZ-UHFFFAOYSA-N
XLogP1.31
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione with MolForge

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethyl-4-methoxy)phenyl)ethenyl)-7-methyl-, (E)-
CID 6448858
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(4-methoxy-2,3-dimethylphenyl)ethenyl)-7-methyl-1,3-dipropyl-, (E)-
CID 6448777
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448781
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,4-dimethoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448854
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-(111C)methyl-1,3-dipropylpurine-2,6-dione
CID 5462119
1,3,7-Trimethyl-8-phenoxy-3,7-dihydro-purine-2,6-dione
CID 223561
8-(3-Methoxybenzyloxy)caffeine
CID 658198

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (CID 71455926) is 8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is COc1ccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1.
What is the InChIKey of 8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is VWUGZHNYYIMLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-19-13-14(20(2)17(23)21(3)15(13)22)18-16(19)25-10-9-11-5-7-12(24-4)8-6-11/h5-8H,9-10H2,1-4H3.
What are the key properties of 8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 360.44 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 71455926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).