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.

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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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