chempirical

N-Benzoyl-2′-deoxyadenosine

C17H17N5O4CAS 4546-72-9355.35 g/mol

Open in Covalent MOL file
OHONNNHONNHO
AlcoholEther

Properties

Molecular formula
C17H17N5O4
Molar mass
355.35 g/mol
Exact mass
355.1281 Da
logP
1.10Crippen estimate
Polar surface area
125.9 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
4
Stereocentres
R, R, Sin SMILES atom order

Identifiers

CAS number
4546-72-9
SMILES
OC[C@H]1O[C@@H](n2cnc3c(N=C(O)c4ccccc4)ncnc32)C[C@@H]1O
InChIKey
PIXHJAPVPCVZSV-YNEHKIRRSA-N
InChI
InChI=1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • Adenosine, N-benzoyl-2′-deoxy-
  • Benzamide, N-[9-(2-deoxy-β-D-erythro-pentofuranosyl)-9H-purin-6-yl]-
  • N-Benzoyldeoxyadenosine
  • N6-Benzoyldeoxyadenosine
  • 6-N-Benzoyldeoxyadenosine
  • N6-Benzoyl-2′-deoxyadenosine

Work with N-Benzoyl-2′-deoxyadenosine

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

N6-Benzoyladenosine4546-55-869 % similar N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxyadenosine64325-78-667 % similar Deoxyinosine890-38-061 % similar Deoxyadenosine958-09-861 % similar 2′-Deoxy-N6-methyladenosine2002-35-957 % similar Cladribine4291-63-848 % similar N4-Benzoyl-2′-deoxycytidine4836-13-948 % similar 2-Amino-2′-deoxyadenosine4546-70-746 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook