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15582-23-7 | Benzoic acid, 4-[[2-(2-amino-3,4,7,8-tetrahydro-4-oxo-6-pteridinyl)ethyl]amino]-
CAS No: 15582-23-7 Catalog No: AG001O99 MDL No:
Product Description
Catalog Number:
AG001O99
Chemical Name:
Benzoic acid, 4-[[2-(2-amino-3,4,7,8-tetrahydro-4-oxo-6-pteridinyl)ethyl]amino]-
CAS Number:
15582-23-7
Molecular Formula:
C15H16N6O3
Molecular Weight:
328.3259
IUPAC Name:
4-[2-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)ethylamino]benzoic acid
InChI:
InChI=1S/C15H16N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,17H,5-7H2,(H,23,24)(H4,16,18,20,21,22)
InChI Key:
KCMJLKPNBXLNNJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)NCCC1=Nc2c(NC1)nc([nH]c2=O)N
NSC Number:
107192
Properties
Complexity:
631
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.128g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
328.332g/mol
Monoisotopic Mass:
328.128g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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