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Chemistry, part 1

Content language

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Concept information

... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > pnictogen molecular entity > nitrogen molecular entity > organonitrogen compound > amino-acid derivative > proteinogenic amino acid derivative > l-glutamic acid derivative > folic acids > methotrexate hydrate
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > pnictogen molecular entity > nitrogen molecular entity > organonitrogen compound > amino-acid derivative > glutamic acid derivative > l-glutamic acid derivative > folic acids > methotrexate hydrate
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > pnictogen molecular entity > nitrogen molecular entity > organonitrogen compound > organonitrogen heterocyclic compound > pteridines > pterins > folic acids > methotrexate hydrate
... > organic heterocyclic compound > organonitrogen heterocyclic compound > pteridines > pterins > folic acids > methotrexate hydrate
... > organic heterocyclic compound > organic heteropolycyclic compound > organic heterobicyclic compound > pteridines > pterins > folic acids > methotrexate hydrate
... > organic aromatic compound > heteroarene > pteridines > pterins > folic acids > methotrexate hydrate
... > organic heterocyclic compound > heteroarene > pteridines > pterins > folic acids > methotrexate hydrate

Preferred term

methotrexate hydrate  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C20H22N8O5.H2O

inchi

  • InChI=1S/C20H22N8O5.H2O/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);1H2/t13-;/m0./s1

inchikey

  • FPJYMUQSRFJSEW-ZOWNYOTGSA-N

mass

  • 472.462

monoisotopicmass

  • 472.18188

smiles

  • OC(=O)[C@@H](NC(=O)C1=CC=C(N(CC=2N=C3C(=NC2)N=C(N=C3N)N)C)C=C1)CCC(O)=O.O

subset

  • 2_STAR

synonym EXACT

  • (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.hydrate

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:183819

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