chempirical

Enocitabine

C31H55N3O6CAS 55726-47-1565.80 g/mol

Open in Covalent MOL file
ONNOHOHOHOHON
AlcoholEtherPhenol

Properties

Molecular formula
C31H55N3O6
Molar mass
565.80 g/mol
Exact mass
565.4091 Da
Melting point
141–142 °C
logP
5.45Crippen estimate
Polar surface area
137.4 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
22
Stereocentres
R, R, S, Sin SMILES atom order

Identifiers

CAS number
55726-47-1
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1
InChIKey
SAMRUMKYXPVKPA-VFKOLLTISA-N
InChI
InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • Docosanamide, N-(1-β-D-arabinofuranosyl-1,2-dihydro-2-oxo-4-pyrimidinyl)-
  • N-(1-β-D-Arabinofuranosyl-1,2-dihydro-2-oxo-4-pyrimidinyl)docosanamide
  • N4-Behenoyl-1-β-D-arabinofuranosylcytosine
  • Behenoylcytosine arabinoside
  • N4-Behenoylcytosine arabinoside
  • NSC 239336
  • Sunrabin
  • BH-AC
  • N4-Behenoyl-ara-C

Work with Enocitabine

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

Sapacitabine151823-14-282 % similar N-Benzoylcytidine13089-48-064 % similar Cytarabine147-94-452 % similar Cytidine65-46-352 % similar Cytarabine hydrochloride69-74-949 % similar Cytidine, sulfate (salt)32747-18-548 % similar Azacytidine320-67-245 % similar Uracil arabinoside3083-77-045 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook