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1246636-56-5 | Benzoic acid, 3-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]-
CAS No: 1246636-56-5 Catalog No: AG000MJW MDL No:
Product Description
Catalog Number:
AG000MJW
Chemical Name:
Benzoic acid, 3-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]-
CAS Number:
1246636-56-5
Molecular Formula:
C15H15N7O2
Molecular Weight:
325.3253
IUPAC Name:
3-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid
InChI:
InChI=1S/C15H15N7O2/c1-22(10-4-2-3-8(5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)
InChI Key:
FQMJGSUEGDGJPE-UHFFFAOYSA-N
SMILES:
Nc1nc(N)c2c(n1)ncc(n2)CN(c1cccc(c1)C(=O)O)C
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.129g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
325.332g/mol
Monoisotopic Mass:
325.129g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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