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20865-50-3 | 4-Pyrimidinecarboxylic acid, 6-amino-1,2-dihydro-5-[(1-methylethoxy)methyl]-2-thioxo-
CAS No: 20865-50-3 Catalog No: AG002JT8 MDL No:
Product Description
Catalog Number:
AG002JT8
Chemical Name:
4-Pyrimidinecarboxylic acid, 6-amino-1,2-dihydro-5-[(1-methylethoxy)methyl]-2-thioxo-
CAS Number:
20865-50-3
Molecular Formula:
C9H13N3O3S
Molecular Weight:
243.2828
IUPAC Name:
4-amino-5-(propan-2-yloxymethyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
InChI:
InChI=1S/C9H13N3O3S/c1-4(2)15-3-5-6(8(13)14)11-9(16)12-7(5)10/h4H,3H2,1-2H3,(H,13,14)(H3,10,11,12,16)
InChI Key:
CAYOMDBSXLEHNB-UHFFFAOYSA-N
SMILES:
CC(OCc1c(N)[nH]c(=S)nc1C(=O)O)C
NSC Number:
154934
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.068g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
243.281g/mol
Monoisotopic Mass:
243.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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