chempirical

N6-Benzoyl-2',3'-isopropylidene adenosine

C20H21N5O5CAS 39947-04-1411.42 g/mol

Open in Covalent MOL file
OOONNNNNHOHO
AcetalAlcoholAmideEther

Properties

Molecular formula
C20H21N5O5
Molar mass
411.42 g/mol
Exact mass
411.1543 Da
logP
1.49Crippen estimate
Polar surface area
120.6 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
4
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
39947-04-1
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)CO)C
InChIKey
LJKIYWGWKVYJHS-QEPJRFBGSA-N
InChI
InChI=1S/C20H21N5O5/c1-20(2)29-14-12(8-26)28-19(15(14)30-20)25-10-23-13-16(21-9-22-17(13)25)24-18(27)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,19,26H,8H2,1-2H3,(H,21,22,24,27)/t12-,14-,15-,19-/m1/s1

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Names and synonyms

1 names
  • N6-Benzoyl-2',3'-isopropylideneadenosine

Work with N6-Benzoyl-2',3'-isopropylidene adenosine

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-Benzoyl-2'-fluoro-2'-deoxyadenosine136834-20-367 % similar N-Benzoyl-2'-deoxyadenosine305808-19-963 % similar 2′,3′-O-(1-Methylethylidene)inosine2140-11-661 % similar 2′,3′-O-Isopropylideneadenosine362-75-461 % similar 6-Chloro-9-[2,3-O-(1-methylethylidene)-beta-D-ribofuranosyl]-9H-Purine39824-26-560 % similar 5'-DMT-Bz-rA81246-82-457 % similar Benzyladenosine4294-16-047 % similar N6-Methyladenosine1867-73-845 % similar

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

Elsewhere

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