5,10-Diformyl-5,6,7,8-tetrahydro Folic Acid-D4 Calcium Salt Hydrate

Analyte Name

5,10-Diformyl-5,6,7,8-tetrahydro Folic Acid-D4 Calcium Salt Hydrate

Molecular Formula

C21H17D4N7O8 • Ca • x(H2O)

Accurate Mass

561.1434

SMILES

O=C1C(N2C=O)=C(NC(N)=N1)NC(C2(C([2H])(N(C3=CC=C(C=C3)C(N[C@@H](CCC([O-])=O)C([O-])=O)=O)C=O)[2H])[2H])[2H].[Ca+2].O

InChI

InChI=1S/C21H23N7O8.Ca.H2O/c22-21-25-17-16(19(34)26-21)28(10-30)13(7-23-17)8-27(9-29)12-3-1-11(2-4-12)18(33)24-14(20(35)36)5-6-15(31)32;;/h1-4,9-10,13-14H,5-8H2,(H,24,33)(H,31,32)(H,35,36)(H4,22,23,25,26,34);;1H2/q;+2;/p-2/t13?,14-;;/m0../s1/i7D,8D2,13D;;/t7?,13?,14-;;

IUPAC

calcium (4-(N-((2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl-6,7-d2)methyl-d2)formamido)benzoyl)-L-glutamate hydrate

Unlabelled CAS Number

Free Acid: 98814-60-9

SIL Type

Deuterium

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat