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CHEBI:31973 - phenoxymethylpenicillin benzathine

Default Structure
ChEBI IDCHEBI:31973
ChEBI Namephenoxymethylpenicillin benzathine
Stars
Last Modified30 March 2009
DownloadsMolfile
Formula2C16H17N2O5S.C16H22N2
Net Charge0
Average Mass941.142
Monoisotopic Mass940.34993
SMILES[H][C@]12SC(C)(C)[C@H](C(=O)[O-])N1C(=O)[C@H]2NC(=O)COc1ccccc1.[H][C@]12SC(C)(C)[C@H](C(=O)[O-])N1C(=O)[C@H]2NC(=O)COc1ccccc1.[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1
InChIKeyBBTOYUUSUQNIIY-ANPZCEIESA-N
ChEBI Ontology
Outgoing Relation(s)
phenoxymethylpenicillin benzathine (CHEBI:31973) has part phenoxymethylpenicillin(1−) (CHEBI:51355)
phenoxymethylpenicillin benzathine (CHEBI:31973) is a benzathine(2+) salt (CHEBI:51347)
IUPAC Name 
N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6β-(phenoxyacetamido)penam-3α-carboxylate}
Synonyms  Source
benzathine penicillin VChemIDplus
benzathine-penicillin V (1:2)ChemIDplus
benzathine phenoxymethylpenicillinChemIDplus
DBED-penicillin VChemIDplus
dibenzylethylenediamine-penicillin VPatent
penicillin V benzathineChemIDplus
Manual XrefsDatabases
D02405KEGG DRUG
US2820789Patent
Registry NumbersSources
CAS:5928-84-7ChemIDplus