N-Benzoyl-2'-deoxyadenosine

C₁₇H₁₇N₅O₄CAS 305808-19-9355.35 g/mol

Open in Covalent MOL file

Alcohol Amide Ether

Properties

Molecular formula: C₁₇H₁₇N₅O₄
Molar mass: 355.35 g/mol
Exact mass: 355.1281 Da
logP: 0.72Crippen estimate
Polar surface area: 122.4 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 4
Stereocentres: S, 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

305808-19-9

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)CO)O

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

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Names and synonyms

1 names

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

N-Benzoyl-2′-deoxyadenosine4546-72-9

Similar compounds

N6-Benzoyl-2'-fluoro-2'-deoxyadenosine136834-20-367 % similar 2′-Deoxy-N6-methyladenosine2002-35-965 % similar N6-Benzoyl-2',3'-isopropylidene adenosine39947-04-163 % similar Deoxyinosine890-38-058 % similar Deoxyadenosine958-09-858 % similar 2'-Deoxyadenosine monohydrate16373-93-655 % similar 5'-DMT-Bz-rA81246-82-451 % similar N4-Benzoyl-2′-deoxycytidine4836-13-948 % similar

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

Elsewhere

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