S-(4-Nitrobenzyl)-6-thioinosine

C₁₇H₁₇N₅O₆SCAS 38048-32-7419.41 g/mol

Open in Covalent MOL file

Alcohol Ether Nitro Sulfide

Properties

Molecular formula: C₁₇H₁₇N₅O₆S
Molar mass: 419.41 g/mol
Exact mass: 419.0900 Da
Density: 1.49 g/mL
Melting point: 197–198 °C
logP: 0.64Crippen estimate
Polar surface area: 156.7 Å²
H-bond donors / acceptors: 3 / 10
Rotatable bonds: 6
Stereocentres: R, R, S, Rin SMILES atom order

Identifiers

CAS number

38048-32-7

SMILES

O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1

InChIKey

DYCJFJRCWPVDHY-LSCFUAHRSA-N

InChI

InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1

Weigh it out

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

Names and synonyms

9 names

Inosine, 6-S-[(4-nitrophenyl)methyl]-6-thio-
6-S-[(4-Nitrophenyl)methyl]-6-thioinosine
6-[(4-Nitrobenzyl)thio]-9-β-D-ribofuranosylpurine
S-(p-Nitrobenzyl)-6-mercapto-9-β-D-ribofuranosylpurine
NSC 296962
NBMPR
6-[(4-Nitrobenzyl)thio)inosine
2-(Hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
2-(Hydroxymethyl)-5-[6-[(4-nitrophenyl)methylthio]purin-9-yl]oxolane-3,4-diol

Work with S-(4-Nitrobenzyl)-6-thioinosine

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

Vidarabine5536-17-454 % similar Adenosine58-61-754 % similar Inosine58-63-954 % similar 6-Chloro-9-ribofuranosyl-9H-purine2004-06-053 % similar 6-Chloropurine riboside5399-87-153 % similar N6-Methyladenosine1867-73-851 % similar N6-Dimethyladenosine2620-62-451 % similar Benzyladenosine4294-16-051 % similar

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

Elsewhere

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