Sultamicillin tosylate - 10mM in DMSO , CAS No.83105-70-8

CAS: 83105-70-8 Cat. No.: S426149 Formula: C₂₅H₃₀N₄O₉S₂・C₇H₈O₃S Molecular Weight: 766.85 EC Number: 645-303-4 PubChem CID: 444021

GRADE & PURITY 10mM in DMSO

Synonyms

DTXCID2028567 | AC-20082 | Sbtpc | U0097 | UNII-46940LU8EO | CP 49952 p-Toluenesulfonate | SULTAMICILLIN TOSILATE [WHO-DD] | Bacimex | CAS-83105-70-8 | VD 1827 p-Toluenesulfonate | SULTAMICILLIN TOSYLATE [MI] | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxyl

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

DTXCID2028567 | AC-20082 | Sbtpc | U0097 | UNII-46940LU8EO | CP 49952 p-Toluenesulfonate | SULTAMICILLIN TOSILATE [WHO-DD] | Bacimex | CAS-83105-70-8 | VD 1827 p-Toluenesulfonate | SULTAMICILLIN TOSYLATE [MI] | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxyl

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Pubchem Sid

528771457

Canonical Smiles

CC1=CC=C(C=C1)S(=O)(=O)O.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)C

IUPAC Name

[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid

InChIKey

FFCSPKNZHGIDQM-CGAOXQFVSA-N

INCHI

1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)[C@H]4C(S(=O)(=O)[C@H]5N4C(=O)C5)(C)C)C

PubChem CID

444021

Molecular Weight

766.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams
        • Level5 Penams
          • Level6 Penicillins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Penams
• Direct Parent: Penicillins
• Alternative Parents: Alpha amino acid esters N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylacetamides Acylals Aralkylamines Dicarboxylic acids and derivatives Thiazolidines Tertiary carboxylic acid amides Sulfones Secondary carboxylic acid amides Azetidines Acetals Thiohemiaminal derivatives Azacyclic compounds Dialkylthioethers Monoalkylamines Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Not available
• Substituents: Penicillin - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Phenylacetamide - Acylal - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Thiazolidine - Tertiary carboxylic acid amide - Sulfone - Secondary carboxylic acid amide - Amino acid or derivatives - Azetidine - Carboxamide group - Carboxylic acid ester - Hemithioaminal - Thioether - Dialkylthioether - Azacycle - Acetal - Carboxylic acid derivative - Primary amine - Organic nitrogen compound - Primary aliphatic amine - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].
• External Descriptors: organosulfonate salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Heat sensitive
• Melt Point(°C): 129-165° C
• Molecular Weight: 766.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 10
• Exact Mass: 766.165 Da
• Monoisotopic Mass: 766.165 Da
• Topological Polar Surface Area: 279.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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