chempirical

N6-Benzoyladenosine

C17H17N5O5CAS 4546-55-8371.35 g/mol

Open in Covalent MOL file
OHONNNHONNOHHO
AlcoholEther

Properties

Molecular formula
C17H17N5O5
Molar mass
371.35 g/mol
Exact mass
371.1230 Da
Melting point
152 °C
logP
0.07Crippen estimate
Polar surface area
146.1 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
4
Stereocentres
R, R, R, Sin SMILES atom order

Identifiers

CAS number
4546-55-8
SMILES
OC[C@H]1O[C@@H](n2cnc3c(N=C(O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey
NZDWTKFDAUOODA-CNEMSGBDSA-N
InChI
InChI=1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26)/t10-,12-,13-,17-/m1/s1

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Names and synonyms

3 names
  • Adenosine, N-benzoyl-
  • Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)-
  • N-Benzoyladenosine

Work with N6-Benzoyladenosine

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

N-Benzoyl-2′-deoxyadenosine4546-72-969 % similar Benzyladenosine4294-16-061 % similar Vidarabine5536-17-460 % similar Adenosine58-61-760 % similar Inosine58-63-960 % similar 6-Chloro-9-ribofuranosyl-9H-purine2004-06-059 % similar 6-Chloropurine riboside5399-87-159 % similar N6-Methyladenosine1867-73-856 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook