(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5S)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate

C18H27N3O4SCAS 147027-10-9381.49 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, R, R, R, Sin 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
147027-10-9
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-JINKPPJBSA-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-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • 1,3-Oxathiolane-2-carboxylic acid, 5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2R,5S)-
  • 1,3-Oxathiolane-2-carboxylic acid, 5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(2R*,5S*),2β,5α]]-
  • (2R,5S)-5-(4-Amino-2-oxo-1,2-dihydro-1-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl ester

Work with (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5S)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate

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.

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]]-147126-73-6Diastereomer

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

PubChem CAS Common Chemistry NIST WebBook