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6-[(N-cyanoacetimidoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, hydroxymethyl ester, pivalate(ester), hydrated

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 UV-Vis

6-[(N-cyanoacetimidoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, hydroxymethyl ester, pivalate(ester), hydrated
SpectraBase Compound ID 24jALbZ0Pcv
InChI InChI=1S/6C17H24N4O5S.H2O/c6*1-9(19-7-18)20-10-12(22)21-11(17(5,6)27-13(10)21)14(23)25-8-26-15(24)16(2,3)4;/h6*10-11,13H,8H2,1-6H3,(H,19,20);1H2/t6*10-,11+,13-;/m111111./s1
InChIKey OYGSUHRODCZGIS-CVGDNWIJSA-N
Mol Weight 399.46 g/mol
Molecular Formula C17H24.3333N4O5.16667S
Exact Mass 399.148502 g/mol

Transmission Infrared (IR) Spectrum

Transmission Infrared (IR) Spectrum

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SpectraBase Spectrum ID HsaGEmh1qj
Name 6-[(N-CYANOACETIMIDOYL)AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID, HYDROXYMETHYL ESTER, PIVALATE (ESTER), HYDRATED
Source of Sample H. J. PETERSEN, LEO PHARMACEUTICAL PRODUCTS, BALLERUP, DENMARK
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H26N4O6S
InChI InChI=1S/6C17H24N4O5S.H2O/c6*1-9(19-7-18)20-10-12(22)21-11(17(5,6)27-13(10)21)14(23)25-8-26-15(24)16(2,3)4;/h6*10-11,13H,8H2,1-6H3,(H,19,20);1H2/t6*10-,11+,13-;/m111111./s1
InChIKey OYGSUHRODCZGIS-CVGDNWIJSA-N
Literature Reference J. MED. CHEM. 17, 101(1974)
Melting Point 167.5-169C (dec.)
Synonyms PENICILLANIC ACID, 6-//N-CYANO- ACETIMIDOYL/AMINO/-, HYDROXYMETHYL ESTER, PIVALATE /ESTER/, HYDRATED 4-THIA-1-AZABICYCLO/3.2.0/HEPTANE- 2-CARBOXYLIC ACID, 6-//N-CYANOACETIMID OYL/AMINO/-3,3-DIMETHYL-7-OXO-, HYDROXYMETHYL ESTER, PIVALATE /ESTER/, HYDRATED
Technique KBr WAFER