8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione

C16H17BrN4O2S — CID 70684855

IUPAC8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CCSc3ccc(Br)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H17BrN4O2S/c1-19-12(8-9-24-11-6-4-10(17)5-7-11)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-7H,8-9H2,1-3H3
InChIKeyLMMXETZQNWAPNR-UHFFFAOYSA-N
MW409.31 g/mol
LogP2.07
Rot. Bonds4

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

8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 70684855) has the molecular formula C16H17BrN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is 8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID70684855
Molecular FormulaC16H17BrN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CCSc3ccc(Br)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H17BrN4O2S/c1-19-12(8-9-24-11-6-4-10(17)5-7-11)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-7H,8-9H2,1-3H3
InChIKeyLMMXETZQNWAPNR-UHFFFAOYSA-N
XLogP2.07
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
CID 21234463
1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
CID 7956698
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
1,3,7-trimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463865
1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
CID 71454184
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70429632
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
7-[(4-bromophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 28769175
7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 166188530
8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione
CID 154720015

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione (CID 70684855) is 8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CCSc3ccc(Br)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is LMMXETZQNWAPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2S/c1-19-12(8-9-24-11-6-4-10(17)5-7-11)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-7H,8-9H2,1-3H3.
What are the key properties of 8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione?
8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 409.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 70684855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).