N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-Glutamic acid pentasodium Salt (~90%)

Analyte Name

N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-Glutamic acid pentasodium Salt

CAS Number

189056-51-7

Molecular Formula

C30 H31 N7 Na4 O12

Molecular Weight

773.566

Accurate Mass

773.162

SMILES

NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O[Na])C(=O)O[Na])C(=O)O[Na])C(=O)O[Na])c2C(=O)N1

InChI

InChI=1S/C30H35N7O12.4Na/c31-30-36-24-23(26(43)37-30)16(13-32-24)6-3-14-1-4-15(5-2-14)25(42)35-19(29(48)49)8-11-21(39)33-17(27(44)45)7-10-20(38)34-18(28(46)47)9-12-22(40)41;;;;/h1-2,4-5,13,17-19H,3,6-12H2,(H,33,39)(H,34,38)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,48,49)(H4,31,32,36,37,43);;;;/q;4*+1/p-4/t17-,18-,19-;;;;/m0..../s1

IUPAC

[(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-disodiooxypentan-2-yl]amino]-1,5-dioxo-1-sodiooxypentan-2-yl]amino]-5-oxopentanoyl]oxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat