chempirical

8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1H-purine-2,6-dione

C10H9BrN4O2CAS 666816-98-4297.11 g/mol

Open in Covalent MOL file
NBrNOHNON
AlkyneAryl halidePhenol

Properties

Molecular formula
C10H9BrN4O2
Molar mass
297.11 g/mol
Exact mass
295.9909 Da
logP
0.62Crippen estimate
Polar surface area
72.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Identifiers

CAS number
666816-98-4
SMILES
CC#CCn1c(Br)nc2c1c(O)nc(=O)n2C
InChIKey
HFZOBQSHTNNKFY-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 1H-Purine-2,6-dione, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-
  • 1H-Purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-
  • 3-Methyl-7-(2-butyn-1-yl)-8-bromoxanthine

Work with 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1H-purine-2,6-dione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Theobromine83-67-042 % similar 3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione55242-64-340 % similar 3-Methylxanthine1076-22-835 % similar 6-Amino-1-methyl-5-nitroso-2,4(1H,3H)-pyrimidinedione6972-78-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook