Name: Name:6-Pteridinepropanoic acid, 2,4-diamino-α-[4-(methoxycarbonyl)phenyl]-α-2-propyn-1-yl-, methyl ester
Brand: Angene
SKU: AG001E1B
Rating: 90 (10 reviews)

6-Pteridinepropanoic acid, 2,4-diamino-α-[4-(methoxycarbonyl)phenyl]-α-2-propyn-1-yl-, methyl ester

CAS No.:

146464-91-7

Catalog Number:

AG001E1B

Molecular Formula:

C21H20N6O4

Molecular Weight:

420.4213

Catalog Number:

AG001E1B

Chemical Name:

6-Pteridinepropanoic acid, 2,4-diamino-α-[4-(methoxycarbonyl)phenyl]-α-2-propyn-1-yl-, methyl ester

CAS Number:

146464-91-7

Molecular Formula:

C21H20N6O4

Molecular Weight:

420.4213

IUPAC Name:

methyl 4-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxopent-4-yn-2-yl]benzoate

InChI:

InChI=1S/C21H20N6O4/c1-4-9-21(19(29)31-3,13-7-5-12(6-8-13)18(28)30-2)10-14-11-24-17-15(25-14)16(22)26-20(23)27-17/h1,5-8,11H,9-10H2,2-3H3,(H4,22,23,24,26,27)

InChI Key:

DDPOXTVFAFZLJO-UHFFFAOYSA-N

SMILES:

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

Complexity:

703

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

420.155g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

420.429g/mol

Monoisotopic Mass:

420.155g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

156A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.2