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114132-84-2 | 4-Pyrimidinecarboxylic acid, hexahydro-6-(mercaptomethyl)-2-oxo-, (4R,6S)-rel-
CAS No: 114132-84-2 Catalog No: AG000AMV MDL No:
Product Description
Catalog Number:
AG000AMV
Chemical Name:
4-Pyrimidinecarboxylic acid, hexahydro-6-(mercaptomethyl)-2-oxo-, (4R,6S)-rel-
CAS Number:
114132-84-2
Molecular Formula:
C6H10N2O3S
Molecular Weight:
190.2202
IUPAC Name:
2-oxo-6-(sulfanylmethyl)-1,3-diazinane-4-carboxylic acid
InChI:
InChI=1S/C6H10N2O3S/c9-5(10)4-1-3(2-12)7-6(11)8-4/h3-4,12H,1-2H2,(H,9,10)(H2,7,8,11)
InChI Key:
QBTQEFMFFFMOJH-UHFFFAOYSA-N
SMILES:
SC[C@H]1NC(=O)N[C@H](C1)C(=O)O
Properties
Complexity:
209
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.041g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
190.217g/mol
Monoisotopic Mass:
190.041g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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