| Canonical Smiles | CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+] |
|---|---|
| IUPAC Name | sodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
| InChIKey | YOBPSXOHCHDCMU-VKZZUTNHSA-M |
| INCHI | 1S/C18H18N8O7S3.Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);/q;+1/p-1/b24-8-;/t9-,15-;/m1./s1 |
| Isomeric SMILES | CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+] |
| Molecular Weight | 598.54 |
| Reaxy-Rn | 51567359 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51567359&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | N-acyl-alpha amino acids and derivatives |
| Alternative Parents | Cephems Alkylarylthioethers 1,2,4-triazines 1,3-thiazines Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azetidines Isothioureas Monocarboxylic acids and derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Dialkylthioethers Thiohemiaminal derivatives Carboxylic acids Carboximidic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-acyl-alpha amino acid or derivatives - Cephem - Aryl thioether - Alkylarylthioether - Meta-thiazine - 1,2,4-triazine - Triazine - Azole - Beta-lactam - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiazole - Azetidine - Carboxamide group - Isothiourea - Lactam - Carboximidic acid - Carboximidic acid derivative - Azacycle - Carboxylic acid - Organic alkali metal salt - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Dialkylthioether - Organic 1,3-dipolar compound - Thioether - Hemithioaminal - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Carbonyl group - Organic zwitterion - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
| External Descriptors | Not available |
| Molecular Weight | 576.600 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 8 |
| Exact Mass | 576.028 Da |
| Monoisotopic Mass | 576.028 Da |
| Topological Polar Surface Area | 291.000 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 1120.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 2 |
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