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Substance Name: Pemetrexed R dimer
RN: 1802552-04-0
UNII: HJB5G3T2A4
InChIKey: MYCCYMLLSPAQLR-CGDPJZLSSA-N

Molecular Formula

  • C40-H40-N10-O13

Molecular Weight

  • 868.8048
 
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Names and Synonyms

Name of Substance

  • Pemetrexed R dimer

Synonyms

  • (2S,2'S)-2,2'-(((5R)-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
  • Pemetrexed disodium heptahydrate impurity B [EP]
  • Pemetrexed R dimer
  • UNII-HJB5G3T2A4

Registry Numbers

CAS Registry Number

  • 1802552-04-0

FDA UNII

  • HJB5G3T2A4

System Generated Number

  • 1802552040

Structure Descriptors

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

InChIKey

MYCCYMLLSPAQLR-CGDPJZLSSA-N

Smiles

NC1=NC(=O)C2=C(N1)NC(=O)[C@@]2(CCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c4[nH]c5NC(=NC(=O)c5c4CCc6ccc(cc6)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N