(2S)-2-[[(4S)-4-[[4-[2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic Acid

Analyte Name

(2S)-2-(((4S)-4-((4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)amino)-4-carboxybutanoyl)amino)pentanedioic Acid

CAS Number

144051-68-3

Molecular Formula

C25 H28 N6 O9

Molecular Weight

556.525

Accurate Mass

556.192

SMILES

NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c[nH]c2N1

InChI

InChI=1S/C25H28N6O9/c26-25-30-20-19(22(36)31-25)14(11-27-20)6-3-12-1-4-13(5-2-12)21(35)29-16(24(39)40)7-9-17(32)28-15(23(37)38)8-10-18(33)34/h1-2,4-5,11,15-16H,3,6-10H2,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H,39,40)(H4,26,27,30,31,36)/t15-,16-/m0/s1

IUPAC

(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Storage Temperature

+5°C

Shipping Temperature

Room Temperature

Country of Origin

GERMANY

Product Format

Neat

Impurity Type

By-Product

API Family

Pemetrexed Disodium Heptahydrate; Pemetrexed Disodium 2.5-Hydrate