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Substance Name: L-Histidine, N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-, (S)-, hydrate (4:1)
RN: 103300-81-8
InChIKey: QABLAZLNCIZTSO-LMISVTDQSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H15-N5-O5.1/4H2-O

Molecular Weight

  • 1255.1368
 
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Names and Synonyms

Synonym

  • (S)-N-((Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidine

Systematic Name

  • L-Histidine, N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-, (S)-, hydrate (4:1)

Registry Numbers

CAS Registry Number

  • 103300-81-8

System Generated Number

  • 0103300818

Molecular Formulas

Molecular Formula

  • C12-H15-N5-O5.1/4H2-O

Molecular Formula Fragments

  • C12-H15-N5-O5
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/4C12H15N5O5.H2O/c4*1-17-9(18)3-7(16-12(17)22)10(19)15-8(11(20)21)2-6-4-13-5-14-6;/h4*4-5,7-8H,2-3H2,1H3,(H,13,14)(H,15,19)(H,16,22)(H,20,21);1H2/t4*7-,8-;/m0000./s1

InChIKey

QABLAZLNCIZTSO-LMISVTDQSA-N

Smiles

CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O.CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O.CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O.CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O.O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intravenous > 500mg/kg (500mg/kg)   Journal of Medicinal Chemistry. Vol. 33, Pg. 2130, 1990.