4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid

C20H16N4O4S — CID 2823285

IUPAC4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
SMILESCSc1cccc(-n2c(=O)n(Cc3ccc(C(=O)O)cc3)c(=O)c3[nH]cnc32)c1
InChIInChI=1S/C20H16N4O4S/c1-29-15-4-2-3-14(9-15)24-17-16(21-11-22-17)18(25)23(20(24)28)10-12-5-7-13(8-6-12)19(26)27/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)
InChIKeyLJDYAMVWCUUJFM-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.34
Rot. Bonds5

About 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid

4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid (PubChem CID 2823285) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
PubChem CID2823285
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
SMILESCSc1cccc(-n2c(=O)n(Cc3ccc(C(=O)O)cc3)c(=O)c3[nH]cnc32)c1
InChIInChI=1S/C20H16N4O4S/c1-29-15-4-2-3-14(9-15)24-17-16(21-11-22-17)18(25)23(20(24)28)10-12-5-7-13(8-6-12)19(26)27/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)
InChIKeyLJDYAMVWCUUJFM-UHFFFAOYSA-N
XLogP2.34
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzoic acid
CID 10404217
BW A1433U
CID 122071
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate
CID 2822851
4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
CID 2823225
1-benzyl-3-(3-methylsulfinylphenyl)-7H-purine-2,6-dione
CID 2822879
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate
CID 2823215
3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoic acid
CID 2823219
3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoic acid
CID 44330913
1,3-dimethyl-7H-purine-2,6-dione;2-[3-(trifluoromethyl)anilino]benzoic acid
CID 139198715
1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione
CID 2822837
2-[2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-ylsulfanyl)-propionylamino]-benzoic acid
CID 129824564
4-[2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-ylsulfanyl)-propionylamino]-benzoic acid
CID 129824604

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid (CID 2823285) is 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid is CSc1cccc(-n2c(=O)n(Cc3ccc(C(=O)O)cc3)c(=O)c3[nH]cnc32)c1.
What is the InChIKey of 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid?
The InChIKey is LJDYAMVWCUUJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-29-15-4-2-3-14(9-15)24-17-16(21-11-22-17)18(25)23(20(24)28)10-12-5-7-13(8-6-12)19(26)27/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27).
What are the key properties of 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid?
4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid has a molecular weight of 408.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 2823285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).