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113824-79-6 | 6H-Purin-6-one, 2-[(4-amino-1-oxido-3-quinolinyl)amino]-1,9-dihydro-
CAS No: 113824-79-6 Catalog No: AG0009SO MDL No:
Product Description
Catalog Number:
AG0009SO
Chemical Name:
6H-Purin-6-one, 2-[(4-amino-1-oxido-3-quinolinyl)amino]-1,9-dihydro-
CAS Number:
113824-79-6
Molecular Formula:
C14H11N7O2
Molecular Weight:
309.2828
IUPAC Name:
2-[(4-aminoquinolin-3-yl)amino]-1-oxido-1,7-dihydropurin-1-ium-6-one
InChI:
InChI=1S/C14H11N7O2/c15-10-7-3-1-2-4-8(7)16-5-9(10)19-14-20-12-11(17-6-18-12)13(22)21(14)23/h1-6,21H,(H2,15,16)(H,17,18)(H,19,20)
InChI Key:
NNDMFSKNUYNVKE-UHFFFAOYSA-N
SMILES:
Nc1c(Nc2[nH]c(=O)c3c(n2)[nH]cn3)c[n+](c2c1cccc2)[O-]
Properties
Complexity:
513
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.097g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
309.289g/mol
Monoisotopic Mass:
309.097g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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