chempirical

(6R-Trans)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

C8H10N2O4SCAS 15690-38-7230.24 g/mol

Open in Covalent MOL file
H2NONOOHOHS
AlcoholAlkeneAmideCarboxylic acidLactamPrimary amineSulfide

Properties

Molecular formula
C8H10N2O4S
Molar mass
230.24 g/mol
Exact mass
230.0361 Da
logP
-1.44Crippen estimate
Polar surface area
103.9 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2
Stereocentres
R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
15690-38-7
SMILES
N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12
InChIKey
BQIMPGFMMOZASS-CLZZGJSISA-N
InChI
InChI=1S/C8H10N2O4S/c9-4-6(12)10-5(8(13)14)3(1-11)2-15-7(4)10/h4,7,11H,1-2,9H2,(H,13,14)/t4-,7-/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(hydroxymethyl)-8-oxo-, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(hydroxymethyl)-8-oxo-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(hydroxymethyl)-8-oxo-, (6R-trans)-
  • 7-Amino-3-hydroxymethyl-3-cephem-4-carboxylic acid
  • (6R,7R)-7-Amino-3-hydroxymethylceph-3-em-4-carboxylic acid
  • 3-Hydroxymethyl-7-aminoceph-3-em-4-carboxylic acid
  • Deacetyl-7-aminocephalosporanic acid
  • 7β-Amino-3-(hydroxymethyl)-3-cephem-4-carboxylic acid
  • 7-Amino-deacetylcephalosporanic acid

Work with (6R-Trans)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

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

(6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24701-69-769 % similar 7-Aminodeacetoxycephalosporanic acid22252-43-365 % similar 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid26395-99-365 % similar (6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid53994-69-765 % similar 7-ACA957-68-665 % similar (6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid79349-82-961 % similar (6R,7R)-7-Amino-8-oxo-3-(1-propen-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid120709-09-360 % 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 acid24209-38-957 % similar

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

Same formula

Asulam3337-71-1 N-Methyl-4-nitrobenzenemethanesulfonamide85952-29-0 4-Acetamido-2-aminobenzenesulfonic acid88-64-2 5-Acetamido-2-aminobenzenesulfonic acid96-78-6

Elsewhere

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