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146464-92-8

146464-92-8 | 6-Pteridinepropanoic acid, 2,4-diamino-α-(4-carboxyphenyl)-α-2-propyn-1-yl-

CAS No: 146464-92-8 Catalog No: AG001E2J MDL No:MFCD09833978

Product Description

Catalog Number:
AG001E2J
Chemical Name:
6-Pteridinepropanoic acid, 2,4-diamino-α-(4-carboxyphenyl)-α-2-propyn-1-yl-
CAS Number:
146464-92-8
Molecular Formula:
C19H16N6O4
Molecular Weight:
392.3681
MDL Number:
MFCD09833978
IUPAC Name:
4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoic acid
InChI:
InChI=1S/C19H16N6O4/c1-2-7-19(17(28)29,11-5-3-10(4-6-11)16(26)27)8-12-9-22-15-13(23-12)14(20)24-18(21)25-15/h1,3-6,9H,7-8H2,(H,26,27)(H,28,29)(H4,20,21,22,24,25)
InChI Key:
ILBWWYWWFMIPHY-UHFFFAOYSA-N
SMILES:
C#CCC(c1ccc(cc1)C(=O)O)(C(=O)O)Cc1cnc2c(n1)c(N)nc(n2)N

Properties

Complexity:
673  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
392.123g/mol
Formal Charge:
0
Heavy Atom Count:
29  
Hydrogen Bond Acceptor Count:
10  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
392.375g/mol
Monoisotopic Mass:
392.123g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
178A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5  

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