chempirical

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
AlcoholEsterSulfide

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

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

Weigh it out

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

Same formula

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

Elsewhere

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