N6-Benzoyl-2'-fluoro-2'-deoxyadenosine

C17H16FN5O4CAS 136834-20-3373.34 g/mol

Open in Covalent MOL file
OHNNNNNOOHOHF
AlcoholAlkyl halideAmideEther

Properties

Molecular formula
C17H16FN5O4
Molar mass
373.34 g/mol
Exact mass
373.1186 Da
logP
0.67Crippen estimate
Polar surface area
122.4 Ų
H-bond donors / acceptors
3 / 7
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
136834-20-3
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)F
InChIKey
HLJZTLWDAQVZBU-YAMOITTJSA-N
InChI
InChI=1S/C17H16FN5O4/c18-11-13(25)10(6-24)27-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24-25H,6H2,(H,19,20,22,26)/t10-,11-,13-,17-/m1/s1

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Work with N6-Benzoyl-2'-fluoro-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

N-Benzoyl-2'-deoxyadenosine305808-19-967 % similar N6-Benzoyl-2',3'-isopropylidene adenosine39947-04-167 % similar (2R,3R,4S,5R)-5-(6-Amino-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol20227-41-260 % similar 2'-Fluoro-2'-deoxyadenosine64183-27-360 % similar 5'-DMT-Bz-rA81246-82-458 % similar Benzyladenosine4294-16-057 % similar N6-Benzoyladenosine4546-55-854 % similar N6-Methyladenosine1867-73-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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