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

C23H22N4O3S — CID 988054

IUPAC1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
SMILESCc1cccc(Cn2c(SCC(=O)c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H22N4O3S/c1-15-8-7-9-16(12-15)13-27-19-20(25(2)23(30)26(3)21(19)29)24-22(27)31-14-18(28)17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3
InChIKeyIOTVGEKQTCYRSW-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.77
Rot. Bonds6

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

1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione (PubChem CID 988054) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
PubChem CID988054
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
SMILESCc1cccc(Cn2c(SCC(=O)c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H22N4O3S/c1-15-8-7-9-16(12-15)13-27-19-20(25(2)23(30)26(3)21(19)29)24-22(27)31-14-18(28)17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3
InChIKeyIOTVGEKQTCYRSW-UHFFFAOYSA-N
XLogP2.77
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-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-propan-2-ylsulfanylpurine-2,6-dione
CID 983304
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071977
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987958
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
CID 71454184
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 92972238

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione (CID 988054) is 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione is Cc1cccc(Cn2c(SCC(=O)c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione?
The InChIKey is IOTVGEKQTCYRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-8-7-9-16(12-15)13-27-19-20(25(2)23(30)26(3)21(19)29)24-22(27)31-14-18(28)17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione?
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione has a molecular weight of 434.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione is sourced from PubChem (CID 988054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).