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(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 Acid
CAS: 24209-38-9 | C10H12N6O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24209-38-9
Molecular Formula:
C10H12N6O3S2
Molecular Mass:
328.38 g/mol
Names and Synonyms:
(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 Acid
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 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 acid, 7-amino-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R-trans)-
(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 acid
7-Amino-3-(1-methyl-5-tetrazolylthio)methyl-3-cephem-4-carboxylic acid
3-(1-Methyltetrazol-5-ylthiomethyl)-7-amino-3-cephem-4-carboxylic acid
7-Amino-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-3-cephem-4-carboxylic acid
7-AMTCA
7-TMCA
Identifiers:
SMILES:
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChI:
InChI=1S/C10H12N6O3S2/c1-15-10(12-13-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1
Key Properties
Melting Point
224-226 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.38 g/mol | CAS Common Chemistry |
| 328.379 g/mol | RDKit | |
| 328.04123024399996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3N | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N6O3S2/c1-15-10(12-13-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUTQHTOXGKVJPN-SVGQVSJJSA-N | CAS Common Chemistry |
| Melting Point | 224-226 °C | CAS Common Chemistry |
| Name | (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 acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 127.23 Ų | RDKit |
| LogP | -1.116699999999999 | RDKit |
| Molar Refractivity | 75.25120000000001 | RDKit |
