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Substance Name: Piperazinium, 4-(6-(((2-((2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)amino)-1-(4-hydroxyphenyl)-2-oxoethyl)amino)carbonyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-2-yl)-1,1-dimethyl-, iodide, (2S-(2-alpha,5-alpha,6-beta(S*)))-, hydrate (1:4)
RN: 114082-65-4
InChIKey: UIAQPPTWWHAGPG-JFLHAVMPSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C30-H35-N8-O7-S.I.4H2-O

Molecular Weight

  • 778.6215
 
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Names and Synonyms

  • Piperazinium, 4-(6-(((2-((2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)amino)-1-(4-hydroxyphenyl)-2-oxoethyl)amino)carbonyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-2-yl)-1,1-dimethyl-, iodide, (2S-(2-alpha,5-alpha,6-beta(S*)))-, hydrate (1:4)

Registry Numbers

CAS Registry Number

  • 114082-65-4

System Generated Number

  • 0114082654

Molecular Formulas

Molecular Formula

  • C30-H35-N8-O7-S.I.4H2-O

Molecular Formula Fragments

  • C30-H35-N8-O7-S
  • COMPONENT
  • H2-O
  • I

Structure Descriptors

InChI

1S/C30H34N8O7S.HI/c1-30(2)22(28(44)45)37-26(43)20(27(37)46-30)34-25(42)19(15-5-7-16(39)8-6-15)33-24(41)18-14-31-23-17(21(18)40)13-32-29(35-23)36-9-11-38(3,4)12-10-36;/h5-8,13-14,19-20,22,27H,9-12H2,1-4H3,(H4-,31,32,33,34,35,39,40,41,42,44,45);1H/t19-,20-,22+,27-;/m1./s1

InChIKey

UIAQPPTWWHAGPG-JFLHAVMPSA-N

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)NC(=O)c4cnc-5[nH]c(ncc5c4=O)N6CC[N+](CC6)(C)C)C(=O)O)C.[I-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 800mg/kg (800mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 107, Pg. 592, 1987.