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80576-76-7 | Benzoic acid, 4-[2-(2,4-diamino-6-pteridinyl)-1-methylethyl]-
CAS No: 80576-76-7 Catalog No: AG005KF1 MDL No:
Product Description
Catalog Number:
AG005KF1
Chemical Name:
Benzoic acid, 4-[2-(2,4-diamino-6-pteridinyl)-1-methylethyl]-
CAS Number:
80576-76-7
Molecular Formula:
C16H16N6O2
Molecular Weight:
324.3372
IUPAC Name:
4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoic acid
InChI:
InChI=1S/C16H16N6O2/c1-8(9-2-4-10(5-3-9)15(23)24)6-11-7-19-14-12(20-11)13(17)21-16(18)22-14/h2-5,7-8H,6H2,1H3,(H,23,24)(H4,17,18,19,21,22)
InChI Key:
RJWDMIZMPFWLPF-UHFFFAOYSA-N
SMILES:
Nc1nc(N)c2c(n1)ncc(n2)CC(c1ccc(cc1)C(=O)O)C
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.133g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
324.344g/mol
Monoisotopic Mass:
324.133g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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