(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

Alcohol Ester Sulfide

Properties

Molecular formula: C₁₈H₂₇N₃O₄S
Molar mass: 381.49 g/mol
Exact mass: 381.1722 Da
logP: 2.66Crippen estimate
Polar surface area: 97.4 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 4

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

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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

Same formula

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]]-147126-73-6

Elsewhere

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