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Substance Name: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-5-oxo-2-(4-(1-oxopropyl)-1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:3)
RN: 114094-27-8
InChIKey: HBBJDTYURDETBU-RIXUWUERSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C31-H34-N8-O8-S.3H2-O

Molecular Weight

  • 678.7236
 
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Names and Synonyms

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-5-oxo-2-(4-(1-oxopropyl)-1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:3)

Registry Numbers

CAS Registry Number

  • 114094-27-8

System Generated Number

  • 0114094278

Molecular Formulas

Molecular Formula

  • C31-H34-N8-O8-S.3H2-O

Molecular Formula Fragments

  • C31-H34-N8-O8-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C31H34N8O8S/c1-4-19(41)37-9-11-38(12-10-37)30-33-13-17-22(42)18(14-32-24(17)36-30)25(43)34-20(15-5-7-16(40)8-6-15)26(44)35-21-27(45)39-23(29(46)47)31(2,3)48-28(21)39/h5-8,13-14,20-21,23,28,40H,4,9-12H2,1-3H3,(H,34,43)(H,35,44)(H,46,47)(H,32,33,36,42)/t20?,21-,23+,28-/m1/s1

InChIKey

HBBJDTYURDETBU-RIXUWUERSA-N

Smiles

CCC(=O)N1CCN(CC1)c2[nH]c-3ncc(c(=O)c3cn2)C(=O)NC(c4ccc(cc4)O)C(=O)N[C@H]5[C@@H]6N(C5=O)[C@H](C(S6)(C)C)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 2500mg/kg (2500mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 107, Pg. 592, 1987.