chempirical

8-Bromoadenosine

C10H12BrN5O4CAS 2946-39-6346.14 g/mol

Open in Covalent MOL file
H2NNNNBrNOOHOHHO
AlcoholAryl halideEtherPrimary amine

Properties

Molecular formula
C10H12BrN5O4
Molar mass
346.14 g/mol
Exact mass
345.0073 Da
logP
-1.22Crippen estimate
Polar surface area
139.5 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
2
Stereocentres
R, R, S, Rin SMILES atom order

Identifiers

CAS number
2946-39-6
SMILES
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey
VJUPMOPLUQHMLE-UUOKFMHZSA-N
InChI
InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • Adenosine, 8-bromo-
  • NSC 79213

Work with 8-Bromoadenosine

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

Vidarabine5536-17-464 % similar Adenosine58-61-764 % similar Tubercidin69-33-056 % similar 3′-O-Methyladenosine10300-22-853 % similar 2′-O-Methyladenosine2140-79-653 % similar 5-Iodotubercidin24386-93-453 % similar 2-Chloroadenosine146-77-050 % similar Isoguanosine1818-71-950 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook