Methotrexate Pentaglutamate-13C5, 15N

Analyte Name

Methotrexate Pentaglutamate-13C5, 15N

Molecular Formula

C35¹³C5H50N11¹⁵NO17

Molecular Weight

976.85

Accurate Mass

976.36

SMILES

NC1=NC(N)=NC2=C1N=C(C=N2)CN(C3=CC=C(C=C3)C(N[C@@H](CCC(N[C@@H](CCC(N[C@@H](CCC(N[C@@H](CCC([15N]([13C@@H]([13CH2][13CH2][13C](O)=O)[13C](O)=O)[H])=O)C(O)=O)=O)C(O)=O)=O)C(O)=O)=O)C(O)=O)=O)C

InChI

InChI=1S/C40H50N12O17/c1-52(17-19-16-43-33-31(44-19)32(41)50-40(42)51-33)20-4-2-18(3-5-20)34(59)49-25(39(68)69)9-14-29(56)47-23(37(64)65)7-12-27(54)45-21(35(60)61)6-11-26(53)46-22(36(62)63)8-13-28(55)48-24(38(66)67)10-15-30(57)58/h2-5,16,21-25H,6-15,17H2,1H3,(H,45,54)(H,46,53)(H,47,56)(H,48,55)(H,49,59)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,42,43,50,51)/t21-,22-,23-,24-,25-/m0/s1/i10+1,15+1,24+1,30+1,38+1,48+1

IUPAC

(3S,8S,13S,18S,23S)-1-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)phenyl)-1,6,11,16,21-pentaoxo-2,7,12,17,22-pentaazapentacosane-3,8,13,18,23,25-hexacarboxylic-23,24,25-13C3-22-15N acid-23,25-13C2

Unlabelled CAS Number

80801-54-3

SIL Type

Carbon, Nitrogen

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat