Back to Search
Molecule
Cefpirome Sulfate
CAS: 98753-19-6 · C22H24N6O9S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98753-19-6
- Molecular Formula
- C22H24N6O9S3
- Molecular Mass
- 612.67 g/mol
Identifiers
CAS Registry Number
98753-19-6
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(=N)[nH]1.O=S(=O)(O)O
InChI Key
RKTNPKZEPLCLSF-QHBKFCFHSA-N
InChI
InChI=1S/C22H22N6O5S2.H2O4S/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27;1-5(2,3)4/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32);(H2,1,2,3,4)/b26-15-;/t16-,20-;/m1./s1
Names and Synonyms
- Cefpirome Sulfate Common Name
- 5H-Cyclopenta[b]pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-6,7-dihydro-, sulfate (1:1) Synonym
- HR 810 sulfate Synonym
- Cefpirome sulfate Synonym
- Keiten Synonym
- Broact Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 612.67 g/mol | CAS Common Chemistry |
| 612.6680000000005 g/mol | RDKit | |
| 612.668 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N)C[N+]=4C=CC=C5C4CCC5.O=S(=O)([O-])O | CAS Common Chemistry |
| InChI | InChI=1S/C22H22N6O5S2.H2O4S/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27;1-5(2,3)4/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32);(H2,1,2,3,4)/b26-15-;/t16-,20-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RKTNPKZEPLCLSF-QHBKFCFHSA-N | CAS Common Chemistry |
| Melting Point | >200 °C | CAS Common Chemistry |
| Name | Cefpirome sulfate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 232.73999999999995 Ų | RDKit |
| 232.74 Ų | RDKit | |
| LogP | -1.0260299999999951 | RDKit |
| -1.026 | RDKit | |
| Molar Refractivity | 139.8866 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 612.0766893480002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 612.67 g/mol. Edit any field — others recompute live.
