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Details

Stereochemistry ABSOLUTE
Molecular Formula C40H40N10O13
Molecular Weight 868.8048
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PEMETREXED S DIMER

SMILES

NC1=NC(=O)C2=C(NC(=C2CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@]5(CCC4=CC=C(C=C4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)NC6=C5C(=O)N=C(N)N6)N1

InChI

InChIKey=MYCCYMLLSPAQLR-DENHUSMCSA-N
InChI=1S/C40H40N10O13/c41-38-47-29-26(33(57)49-38)21(10-5-17-1-6-19(7-2-17)31(55)43-22(35(59)60)11-13-24(51)52)28(45-29)40(27-30(46-37(40)63)48-39(42)50-34(27)58)16-15-18-3-8-20(9-4-18)32(56)44-23(36(61)62)12-14-25(53)54/h1-4,6-9,22-23H,5,10-16H2,(H,43,55)(H,44,56)(H,51,52)(H,53,54)(H,59,60)(H,61,62)(H4,41,45,47,49,57)(H4,42,46,48,50,58,63)/t22-,23-,40-/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
PEMETREXED S DIMER
Common Name English
PEMETREXED IMPURITY C
Common Name English
PEMETREXED DISODIUM HEPTAHYDRATE IMPURITY C [EP IMPURITY]
Common Name English
(2S,2'S)-2,2'-(((5S)-2,2'-DIAMINO-4,4',6-TRIOXO-1,4,4',6,7,7'-HEXAHYDRO-1'H,5H-5,6'-BIPYRROLO(2,3-D)PYRIMIDINE-5,5'-DIYL)BIS(ETHYLENEBENZENE-4,1-DIYLCARBONYLIMINO))DIPENTANEDIOIC ACID
Systematic Name English
Code System Code Type Description
FDA UNII
Z9VMV3X26S
Created by admin on Sat Dec 16 18:58:08 GMT 2023 , Edited by admin on Sat Dec 16 18:58:08 GMT 2023
PRIMARY
PUBCHEM
140841587
Created by admin on Sat Dec 16 18:58:08 GMT 2023 , Edited by admin on Sat Dec 16 18:58:08 GMT 2023
PRIMARY
CAS
1802552-16-4
Created by admin on Sat Dec 16 18:58:08 GMT 2023 , Edited by admin on Sat Dec 16 18:58:08 GMT 2023
PRIMARY