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Molecule
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)
CAS: 866021-48-9 · C24H27N8O11PS4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 866021-48-9
- Molecular Formula
- C24H27N8O11PS4
- Molecular Mass
- 762.77 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- 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) Systematic Name
- 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) Synonym
- 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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 762.77 g/mol | CAS Common Chemistry |
| 762.7670000000002 g/mol | RDKit | |
| 762.767 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(SC2=NC(=CS2)C=3C=C[N+](=CC3)C)CSC4N1C(=O)C4NC(=O)C(=NOCC)C5=NSC(=N5)NP(=O)(O)O.O=C([O-])C.O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KRWPPVCZNGQQHZ-IINIBMQSSA-N | CAS Common Chemistry |
| Name | 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) | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 298.76 Ų | RDKit |
| LogP | 0.11610000000000076 | RDKit |
| 0.1161 | RDKit | |
| Molar Refractivity | 173.12819999999977 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 762.041974314 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 762.77 g/mol. Edit any field — others recompute live.
