1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione

C18H22N4O2S — CID 983304

IUPAC1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione
SMILESCc1cccc(Cn2c(SC(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H22N4O2S/c1-11(2)25-17-19-15-14(16(23)21(5)18(24)20(15)4)22(17)10-13-8-6-7-12(3)9-13/h6-9,11H,10H2,1-5H3
InChIKeyFDUKXSMYZQERNW-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.29
Rot. Bonds4

About 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione

1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione (PubChem CID 983304) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione
PubChem CID983304
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione
SMILESCc1cccc(Cn2c(SC(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H22N4O2S/c1-11(2)25-17-19-15-14(16(23)21(5)18(24)20(15)4)22(17)10-13-8-6-7-12(3)9-13/h6-9,11H,10H2,1-5H3
InChIKeyFDUKXSMYZQERNW-UHFFFAOYSA-N
XLogP2.29
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione with MolForge

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Related Compounds

8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 986829
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
CID 988054
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 118033717
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1397583
1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
CID 71454184
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739533
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987958
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 25346307

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione (CID 983304) is 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione is Cc1cccc(Cn2c(SC(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione?
The InChIKey is FDUKXSMYZQERNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-11(2)25-17-19-15-14(16(23)21(5)18(24)20(15)4)22(17)10-13-8-6-7-12(3)9-13/h6-9,11H,10H2,1-5H3.
What are the key properties of 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione?
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione has a molecular weight of 358.47 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione is sourced from PubChem (CID 983304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).