N-7-(2-(nitrophenyldithio)ethyl)mitomycin C - ≥95% , CAS No.95056-36-3

CAS: 95056-36-3 Cat. No.: N1001239 Molecular Weight: 547.6 PubChem CID: 56855

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)NCCSSC5=CC=C(C=C5)[N+](=O)[O-]
• IUPAC Name: [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[2-[(4-nitrophenyl)disulfanyl]ethylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
• InChIKey: ZNDJOCJUBZZAMN-USYHLRJESA-N
• INCHI: 1S/C23H25N5O7S2/c1-11-17(25-7-8-36-37-13-5-3-12(4-6-13)28(32)33)20(30)16-14(10-35-22(24)31)23(34-2)21-15(26-21)9-27(23)18(16)19(11)29/h3-6,14-15,21,25-26H,7-10H2,1-2H3,(H2,24,31)/t14-,15+,21+,23-/m1/s1
• Isomeric SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCSSC5=CC=C(C=C5)[N+](=O)[O-]
• PubChem CID: 56855
• Molecular Weight: 547.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolequinones
        • Level5 Mitomycins, mitosane and mitosene derivatives
          • Level6 Mitomycins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolequinones
• Intermediate Tree Nodes: Mitomycins, mitosane and mitosene derivatives
• Direct Parent: Mitomycins
• Alternative Parents: Indoles Nitrobenzenes Nitroaromatic compounds Quinones Pyrrolizines Piperazines Vinylogous amides Pyrrolines Carbamate esters Pyrrolidines Organic disulfides Organic carbonic acids and derivatives Organic oxoazanium compounds Enamines Dialkylamines Aziridines Azacyclic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Mitomycin - Indole - Nitrobenzene - Nitroaromatic compound - Pyrrolizine - Quinone - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Pyrrolidine - Pyrroline - Vinylogous amide - Carbamic acid ester - Ketone - C-nitro compound - Carbonic acid derivative - Organic disulfide - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Secondary aliphatic amine - Enamine - Sulfenyl compound - Secondary amine - Aziridine - Organic oxoazanium - Azacycle - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic zwitterion - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as mitomycins. These are polycyclic compounds with a structure based on an aziridine ring linked to a 7-amino-6-methyl-cyclohexa[b]pyrrolizine-5,8-dione.
• External Descriptors: Not available

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

• Molecular Weight: 547.600 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 547.12 Da
• Monoisotopic Mass: 547.12 Da
• Topological Polar Surface Area: 229.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1080.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 1