Name: Name:Benzoic acid, 4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]-
Brand: Angene
SKU: AG00ABHT
Rating: 90 (10 reviews)

Benzoic acid, 4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]-

CAS No.:

146464-93-9

Catalog Number:

AG00ABHT

Molecular Formula:

C18H16N6O2

Molecular Weight:

348.3586

Catalog Number:

AG00ABHT

Chemical Name:

Benzoic acid, 4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]-

CAS Number:

146464-93-9

Molecular Formula:

C18H16N6O2

Molecular Weight:

348.3586

MDL Number:

MFCD09833979

IUPAC Name:

4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoic acid

InChI:

InChI=1S/C18H16N6O2/c1-2-3-12(10-4-6-11(7-5-10)17(25)26)8-13-9-21-16-14(22-13)15(19)23-18(20)24-16/h1,4-7,9,12H,3,8H2,(H,25,26)(H4,19,20,21,23,24)

InChI Key:

YDEZNQPWTMVPCH-UHFFFAOYSA-N

SMILES:

C#CCC(c1ccc(cc1)C(=O)O)Cc1cnc2c(n1)c(N)nc(n2)N

Complexity:

541

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

348.133g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

348.366g/mol

Monoisotopic Mass:

348.133g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

141A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.3