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117291-73-3 | Phosphonothioic acid, ethyl-, O-[2-(1,1-dimethylethyl)-6-methoxy-4-pyrimidinyl] O-methyl ester (9CI)
CAS No: 117291-73-3 Catalog No: AG000E2H MDL No:
Product Description
Catalog Number:
AG000E2H
Chemical Name:
Phosphonothioic acid, ethyl-, O-[2-(1,1-dimethylethyl)-6-methoxy-4-pyrimidinyl] O-methyl ester (9CI)
CAS Number:
117291-73-3
Molecular Formula:
C12H21N2O3PS
Molecular Weight:
304.3455
IUPAC Name:
2-(2-tert-butyl-6-methoxypyrimidin-4-yl)ethyl-methoxy-oxido-sulfanylidene-λ5-phosphane
InChI:
InChI=1S/C12H21N2O3PS/c1-12(2,3)11-13-9(8-10(14-11)16-4)6-7-18(15,19)17-5/h8H,6-7H2,1-5H3,(H,15,19)/p-1
InChI Key:
YNYJCXXOTFZQBS-UHFFFAOYSA-M
SMILES:
COc1cc(nc(n1)C(C)(C)C)OP(=S)(OC)CC
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.093g/mol
Formal Charge:
-1
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.337g/mol
Monoisotopic Mass:
303.093g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
99.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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