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147126-73-6 | 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]]- (9CI)
CAS No: 147126-73-6 Catalog No: AG001EML MDL No:MFCD09743549
Product Description
Catalog Number:
AG001EML
Chemical Name:
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]]- (9CI)
CAS Number:
147126-73-6
Molecular Formula:
C18H27N3O4S
Molecular Weight:
381.4897
MDL Number:
MFCD09743549
IUPAC Name:
(5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
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)
InChI Key:
QMYKWNYBSBURDT-UHFFFAOYSA-N
SMILES:
CC1CCC(C(C1)OC(=O)C1SCC(O1)n1ccc(nc1=O)N)C(C)C
Properties
Complexity:
622
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.172g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
381.491g/mol
Monoisotopic Mass:
381.172g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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