1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione

C17H20N4O2S — CID 71454184

IUPAC1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
SMILESCc1cccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C17H20N4O2S/c1-11-6-5-7-12(10-11)8-9-24-16-18-14-13(19(16)2)15(22)21(4)17(23)20(14)3/h5-7,10H,8-9H2,1-4H3
InChIKeyQAKWYEOOTHPAOY-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.61
Rot. Bonds4

About 1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione

1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione (PubChem CID 71454184) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
PubChem CID71454184
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
SMILESCc1cccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C17H20N4O2S/c1-11-6-5-7-12(10-11)8-9-24-16-18-14-13(19(16)2)15(22)21(4)17(23)20(14)3/h5-7,10H,8-9H2,1-4H3
InChIKeyQAKWYEOOTHPAOY-UHFFFAOYSA-N
XLogP1.61
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987958
8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 71450579
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione
CID 983304
8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 986829
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
CID 988054
1,3-dimethyl-9-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155559203
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride
CID 131700942
3,7,9-trimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609964
8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 118033717

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione (CID 71454184) is 1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione is Cc1cccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1.
What is the InChIKey of 1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione?
The InChIKey is QAKWYEOOTHPAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-11-6-5-7-12(10-11)8-9-24-16-18-14-13(19(16)2)15(22)21(4)17(23)20(14)3/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione?
1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione has a molecular weight of 344.44 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione is sourced from PubChem (CID 71454184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).