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Substance Name: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2-(4-((2-(acetylamino)-1-oxopropyl)amino)phenyl)-1,4-dihydro-4-oxo-5-pyrimidinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2-alpha,5-alpha,6-beta(S*(R*))))-
RN: 79033-91-3
InChIKey: YQARHSXBGIPSFK-WQPKJYANSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C32-H32-N7-O9-S.Na

Molecular Weight

  • 713.7008
 
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Names and Synonyms

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2-(4-((2-(acetylamino)-1-oxopropyl)amino)phenyl)-1,4-dihydro-4-oxo-5-pyrimidinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2-alpha,5-alpha,6-beta(S*(R*))))-

Registry Numbers

CAS Registry Number

  • 79033-91-3

System Generated Number

  • 0079033913

Molecular Formulas

Molecular Formula

  • C32-H32-N7-O9-S.Na

Molecular Formula Fragments

  • C32-H32-N7-O9-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C32H33N7O9S.Na/c1-14(34-15(2)40)25(42)35-18-9-5-17(6-10-18)24-33-13-20(27(44)38-24)26(43)36-21(16-7-11-19(41)12-8-16)28(45)37-22-29(46)39-23(31(47)48)32(3,4)49-30(22)39;/h5-14,21-23,30,41H,1-4H3,(H,34,40)(H,35,42)(H,36,43)(H,37,45)(H,47,48)(H,33,38,44);/q;+1/p-1/t14?,21?,22-,23+,30-;/m1./s1

InChIKey

YQARHSXBGIPSFK-WQPKJYANSA-M

Smiles

CC(C(=O)Nc1ccc(cc1)c2[nH]cc(c(=O)n2)C(=O)NC(c3ccc(cc3)O)C(=O)N[C@H]4[C@@H]5N(C4=O)[C@H](C(S5)(C)C)C(=O)[O-])NC(=O)C.[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous > 2gm/kg (2000mg/kg)   Journal of Antibiotics. Vol. 34, Pg. 862, 1981.