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Substance Name: Methotrexate 5-aminoallyl-2'-deoxyuridine 5'-monophosphate
RN: 106449-21-2
InChIKey: JUEDZCNWTACZMW-XWOUTAHESA-N

Molecular Formula

  • C32-H38-N11-O12-P

Molecular Weight

  • 799.691
 
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Names and Synonyms

Name of Substance

  • Methotrexate 5-aminoallyl-2'-deoxyuridine 5'-monophosphate

Synonym

  • Maa-dump

Systematic Name

  • L-Glutamine, N-(3-(1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-2-propenyl)-N2-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-

Registry Numbers

CAS Registry Number

  • 106449-21-2

System Generated Number

  • 0106449212

Structure Descriptors

InChI

1S/C32H38N11O12P/c1-42(14-18-12-36-27-25(37-18)26(33)39-31(34)40-27)19-6-4-16(5-7-19)28(46)38-20(30(48)49)8-9-23(45)35-10-2-3-17-13-43(32(50)41-29(17)47)24-11-21(44)22(55-24)15-54-56(51,52)53/h2-7,12-13,20-22,24,44H,8-11,14-15H2,1H3,(H,35,45)(H,38,46)(H,48,49)(H,41,47,50)(H2,51,52,53)(H4,33,34,36,39,40)/b3-2+/t20-,21-,22+,24?/m0/s1

InChIKey

JUEDZCNWTACZMW-XWOUTAHESA-N

Smiles

P(OC[C@@H]1[C@H](C[C@H]([n@@]2cc(c([nH]c2=O)=O)\C=C\CNC(CC[C@H](NC(c2ccc(cc2)N(Cc2cnc3c(c(nc(N)n3)N)n2)C)=O)C(O)=O)=O)O1)O)(O)(O)=O