chempirical

7-Act

C12H12N5NaO5S2CAS 131257-07-3393.37 g/mol

Open in Covalent MOL file
NNOOHNSNONH2SOO−Na+
AlkeneAmideCarboxylic acidLactamPrimary amineSulfide

Properties

Molecular formula
C12H12N5NaO5S2
Molar mass
393.37 g/mol
Exact mass
393.0178 Da
logP
-6.19Crippen estimate
Polar surface area
154.2 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
4
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
131257-07-3
SMILES
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)[O-].[Na+]
InChIKey
PJJRLUBHVGIDHN-FURYJHRSSA-M
InChI
InChI=1S/C12H13N5O5S2.Na/c1-16-12(14-7(18)8(19)15-16)24-3-4-2-23-10-5(13)9(20)17(10)6(4)11(21)22;/h5,10H,2-3,13H2,1H3,(H,15,19)(H,21,22);/q;+1/p-1/t5-,10-;/m1./s1

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Names and synonyms

1 names
  • Sodium (6R,7R)-7-amino-3-(((6-hydroxy-2-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Work with 7-Act

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

Ceftriaxone73384-59-545 % similar (6R,7R)-7-Amino-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24209-38-944 % similar Cefamandole sodium30034-03-843 % similar Ceftriaxone sodium74578-69-142 % similar Ceftriaxone disodium hemiheptahydrate104376-79-641 % similar Cefamandole nafate42540-40-941 % similar (6R,7R)-7-Amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid37539-03-038 % similar (6R,7R)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid30246-33-438 % similar

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

Elsewhere

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