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86944-10-7 | {2-[(2,2-dimethylpropanoyl)amino]-6-oxo-3,6-dihydropyrimidin-4-yl}acetic acid
CAS No: 86944-10-7 Catalog No: AG004OAI MDL No:
Product Description
Catalog Number:
AG004OAI
Chemical Name:
{2-[(2,2-dimethylpropanoyl)amino]-6-oxo-3,6-dihydropyrimidin-4-yl}acetic acid
CAS Number:
86944-10-7
Molecular Formula:
C11H15N3O4
Molecular Weight:
253.2545
IUPAC Name:
2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetic acid
InChI:
InChI=1S/C11H15N3O4/c1-11(2,3)9(18)14-10-12-6(5-8(16)17)4-7(15)13-10/h4H,5H2,1-3H3,(H,16,17)(H2,12,13,14,15,18)
InChI Key:
UKLMZGTVGVNGSD-UHFFFAOYSA-N
SMILES:
O=C(C(C)(C)C)Nc1[nH]c(CC(=O)O)cc(=O)n1
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.106g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
253.258g/mol
Monoisotopic Mass:
253.106g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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