Pyridinium, 4-[2-[[(6R,7R)-2-carboxy-7-[[(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, acetate, hydrate (1:1:1)

C₂₄H₂₇N₈O₁₁PS₄CAS 866021-48-9762.74 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Oxime Sulfide

Properties

Molecular formula: C₂₄H₂₇N₈O₁₁PS₄
Molar mass: 762.74 g/mol
Exact mass: 762.0420 Da
logP: 0.12Crippen estimate
Polar surface area: 298.8 Å²
H-bond donors / acceptors: 5 / 14
Rotatable bonds: 10
Stereocentres: R, Rin SMILES atom order

Identifiers

CAS number

866021-48-9

SMILES

CC(=O)O.CCO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nc(=NP(=O)([O-])O)s[nH]1.O

InChIKey

KRWPPVCZNGQQHZ-IINIBMQSSA-N

InChI

InChI=1S/C22H21N8O8PS4.C2H4O2.H2O/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10;1-2(3)4;/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37);1H3,(H,3,4);1H2/b26-13-;;/t14-,19-;;/m1../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Pyridinium, 4-[2-[[(6R,7R)-2-carboxy-7-[[(2Z)-(ethoxyimino)[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, acetate, monohydrate

Work with Pyridinium, 4-[2-[[(6R,7R)-2-carboxy-7-[[(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, acetate, hydrate (1:1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pyridinium, 4-[2-[[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, chloride, hydrochloride (1:1:1)400827-64-740 % similar Cefozopran113359-04-938 % similar Cefozopran monohydrochloride113981-44-537 % similar Cefetamet65052-63-337 % similar Ceftazidime pentahydrate78439-06-237 % similar Cefixime79350-37-135 % similar Cefpodoxime80210-62-435 % similar Cefotaxime63527-52-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook