1,3-Oxathiolane-2-carboxylic acid, 5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(2S*,5R*),2β,5β]]-

C18H27N3O4SCAS 147126-73-6381.49 g/mol

Open in Covalent MOL file
OOONHNNOHS
EsterEtherPhenolSulfide

Properties

Molecular formula
C18H27N3O4S
Molar mass
381.49 g/mol
Exact mass
381.1722 Da
logP
2.66Crippen estimate
Polar surface area
97.4 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
4
Stereocentres
S, S, R, S, 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
147126-73-6
SMILES
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)[C@H]1O[C@@H](n2ccc(=N)nc2O)CS1
InChIKey
QMYKWNYBSBURDT-SCYMPEOESA-N
InChI
InChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23)/t11-,12-,13+,15+,17-/m0/s1

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

Work with 1,3-Oxathiolane-2-carboxylic acid, 5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(2S*,5R*),2β,5β]]-

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.

(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5S)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate147027-10-9Diastereomer

Similar compounds

(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylate147126-62-354 % similar Lamivudine134678-17-446 % similar (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 2,2-dihydroxyacetate111969-64-342 % similar Lamivudine salicylate173522-96-842 % similar Menthyl lactate17162-29-742 % similar l-Menthyl D-lactate59259-38-042 % similar L-Menthyl L-lactate61597-98-642 % similar Deoxycytidine951-77-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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