8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione

C17H19BrN4O2S — CID 66754475

IUPAC8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione
SMILESCC(C)CC(Sc1ccccc1)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H19BrN4O2S/c1-10(2)9-12(25-11-7-5-4-6-8-11)22-13-14(19-16(22)18)21(3)17(24)20-15(13)23/h4-8,10,12H,9H2,1-3H3,(H,20,23,24)
InChIKeyOSYWHYMIEKOUJG-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.52
Rot. Bonds5

About 8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione

8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione (PubChem CID 66754475) has the molecular formula C17H19BrN4O2S and a molecular weight of 423.34 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione
PubChem CID66754475
Molecular FormulaC17H19BrN4O2S
Molecular Weight423.34 g/mol
Exact Mass422.04
IUPAC Name8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione
SMILESCC(C)CC(Sc1ccccc1)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H19BrN4O2S/c1-10(2)9-12(25-11-7-5-4-6-8-11)22-13-14(19-16(22)18)21(3)17(24)20-15(13)23/h4-8,10,12H,9H2,1-3H3,(H,20,23,24)
InChIKeyOSYWHYMIEKOUJG-UHFFFAOYSA-N
XLogP3.52
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione
CID 3319041
8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3126123
3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione
CID 23940334
8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione
CID 7007941
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
CID 3120030
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
CID 1092001
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 4899596
8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 40790306

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione (CID 66754475) is 8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione is CC(C)CC(Sc1ccccc1)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione?
The InChIKey is OSYWHYMIEKOUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2S/c1-10(2)9-12(25-11-7-5-4-6-8-11)22-13-14(19-16(22)18)21(3)17(24)20-15(13)23/h4-8,10,12H,9H2,1-3H3,(H,20,23,24).
What are the key properties of 8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione?
8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione has a molecular weight of 423.34 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione is sourced from PubChem (CID 66754475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).