Name: Name:6-Pteridinepropanoic acid, 2,4-diamino-α-(4-carboxyphenyl)-α-2-propyn-1-yl-
Brand: Angene
SKU: AG001E2J
Rating: 90 (10 reviews)

6-Pteridinepropanoic acid, 2,4-diamino-α-(4-carboxyphenyl)-α-2-propyn-1-yl-

CAS No.:

146464-92-8

Catalog Number:

AG001E2J

Molecular Formula:

C19H16N6O4

Molecular Weight:

392.3681

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

Complexity:

673

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

392.123g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

392.375g/mol

Monoisotopic Mass:

392.123g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

178A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.5