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28951-80-6 | Benzoic acid, 4-[[2-oxo-2-[(2,4,6-triamino-5-pyrimidinyl)amino]ethyl]amino]-
CAS No: 28951-80-6 Catalog No: AG002X6L MDL No:
Product Description
Catalog Number:
AG002X6L
Chemical Name:
Benzoic acid, 4-[[2-oxo-2-[(2,4,6-triamino-5-pyrimidinyl)amino]ethyl]amino]-
CAS Number:
28951-80-6
Molecular Formula:
C13H15N7O3
Molecular Weight:
317.3033
IUPAC Name:
4-[[2-oxo-2-[(2,4,6-triaminopyrimidin-5-yl)amino]ethyl]amino]benzoic acid
InChI:
InChI=1S/C13H15N7O3/c14-10-9(11(15)20-13(16)19-10)18-8(21)5-17-7-3-1-6(2-4-7)12(22)23/h1-4,17H,5H2,(H,18,21)(H,22,23)(H6,14,15,16,19,20)
InChI Key:
LMRVFOSWNYQAEH-UHFFFAOYSA-N
SMILES:
O=C(Nc1c(N)nc(nc1N)N)CNc1ccc(cc1)C(=O)O
NSC Number:
132497
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.124g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
317.309g/mol
Monoisotopic Mass:
317.124g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
182A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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