(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl)tetrahydrofuran-3,4-diol

C₁₆H₂₂F₃N₅O₄S₂CAS 163706-58-9469.50 g/mol

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Alcohol Alkyl halide Ether Secondary amine Sulfide

Properties

Molecular formula: C₁₆H₂₂F₃N₅O₄S₂
Molar mass: 469.50 g/mol
Exact mass: 469.1065 Da
logP: 1.26Crippen estimate
Polar surface area: 125.6 Å²
H-bond donors / acceptors: 4 / 10
Rotatable bonds: 9
Stereocentres: R, R, S, Rin SMILES atom order

Identifiers

CAS number

163706-58-9

SMILES

CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChIKey

ZGVUPMJCZYBIDI-IDTAVKCVSA-N

InChI

InChI=1S/C16H22F3N5O4S2/c1-29-5-3-20-12-9-13(23-15(22-12)30-4-2-16(17,18)19)24(7-21-9)14-11(27)10(26)8(6-25)28-14/h7-8,10-11,14,25-27H,2-6H2,1H3,(H,20,22,23)/t8-,10-,11-,14-/m1/s1

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Names and synonyms

1 names

(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

Work with (2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl)tetrahydrofuran-3,4-diol

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

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

Elsewhere

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