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CHEBI:136702 - ximelagatran (hydroxylamine form)

ChEBI IDCHEBI:136702
ChEBI Nameximelagatran (hydroxylamine form)
Stars
DefinitionA member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted into the corresponding ethyl ester and in which the amidine group has been converted to the corresponding hydroxylamine. Tautomeric with the oxime form of ximelagatran.
Last Modified7 March 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC24H35N5O5
Net Charge0
Average Mass473.574
Monoisotopic Mass473.26382
SMILES[H][C@@]1(C(=O)NCc2ccc(C(=N)NO)cc2)CCN1C(=O)[C@H](NCC(=O)OCC)C1CCCCC1
InChIInChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1
InChIKeyZXIBCJHYVWYIKI-PZJWPPBQSA-N
ChEBI Ontology
Outgoing Relation(s)
ximelagatran (hydroxylamine form) (CHEBI:136702) is a azetidines (CHEBI:38777)
ximelagatran (hydroxylamine form) (CHEBI:136702) is a ethyl ester (CHEBI:23990)
ximelagatran (hydroxylamine form) (CHEBI:136702) is a hydroxylamines (CHEBI:24709)
ximelagatran (hydroxylamine form) (CHEBI:136702) is a secondary carboxamide (CHEBI:140325)
ximelagatran (hydroxylamine form) (CHEBI:136702) is a tertiary carboxamide (CHEBI:140326)
ximelagatran (hydroxylamine form) (CHEBI:136702) is tautomer of ximelagatran (CHEBI:65172)
Incoming Relation(s)
ximelagatran (CHEBI:65172) is tautomer of ximelagatran (hydroxylamine form) (CHEBI:136702)
IUPAC Name 
ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate
Registry NumbersSources
Reaxys:9741940Reaxys
Citations