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Substance Name: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2-(4-formyl-1-piperazinyl)-5,8-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:3)
RN: 65929-17-1
InChIKey: OXCZNOBFULJGJQ-IGVWIZTMSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H30-N8-O8-S.Na.3H2-O

Molecular Weight

  • 672.6521
 
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Names and Synonyms

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2-(4-formyl-1-piperazinyl)-5,8-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:3)

Registry Numbers

CAS Registry Number

  • 65929-17-1

System Generated Number

  • 0065929171

Molecular Formulas

Molecular Formula

  • C29-H30-N8-O8-S.Na.3H2-O

Molecular Formula Fragments

  • C29-H30-N8-O8-S
  • COMPONENT
  • H2-O
  • Na

Structure Descriptors

InChI

1S/C29H30N8O8S.Na/c1-29(2)21(27(44)45)37-25(43)19(26(37)46-29)33-24(42)18(14-3-5-15(39)6-4-14)32-23(41)17-12-30-22-16(20(17)40)11-31-28(34-22)36-9-7-35(13-38)8-10-36;/h3-6,11-13,18-19,21,26,39H,7-10H2,1-2H3,(H,32,41)(H,33,42)(H,44,45)(H,30,31,34,40);/q;+1/p-1/t18?,19-,21+,26-;/m1./s1

InChIKey

OXCZNOBFULJGJQ-IGVWIZTMSA-M

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccc(cc3)O)NC(=O)c4c[nH]c5c(c4=O)cnc(n5)N6CCN(CC6)C=O)C(=O)[O-])C.[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 4gm/kg (4000mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 107, Pg. 592, 1987.