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118438-67-8 | 4-Pyrimidinecarboxylic acid, hexahydro-2-oxo-6-thioxo-, (4S)-
CAS No: 118438-67-8 Catalog No: AG000ITX MDL No:
Product Description
Catalog Number:
AG000ITX
Chemical Name:
4-Pyrimidinecarboxylic acid, hexahydro-2-oxo-6-thioxo-, (4S)-
CAS Number:
118438-67-8
Molecular Formula:
C5H6N2O3S
Molecular Weight:
174.1777
IUPAC Name:
(4S)-2-oxo-6-sulfanylidene-1,3-diazinane-4-carboxylic acid
InChI:
InChI=1S/C5H6N2O3S/c8-4(9)2-1-3(11)7-5(10)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m0/s1
InChI Key:
MVRPKKZJGHVFOI-REOHCLBHSA-N
SMILES:
O=C1NC(=S)C[C@H](N1)C(=O)O
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
174.01g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
174.174g/mol
Monoisotopic Mass:
174.01g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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