Mitomycin A , CAS No.4055-39-4

CAS: 4055-39-4 Cat. No.: M335780 分子式: C₁₆H₁₉N₃O₆ 分子量: 349.34

Synonyms

Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-6,8a-dimethoxy-5-methyl-, carbamate (ester) | MITOMYCIN A [MI] | MitomycinA | Q22252148 | NSC 75986 | [(1as,8s,8ar,8bs)-6,8a-Dimethoxy-5-Methyl-4,7-Dioxo-1,1a,2,4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Mitomycin A is the 6-methoxy analog of Mitomycin C which possesses antitumor and antibiotic properties.

Specifications

同義語

Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-6,8a-dimethoxy-5-methyl-, carbamate (ester) | MITOMYCIN A [MI] | MitomycinA | Q22252148 | NSC 75986 | [(1as,8s,8ar,8bs)-6,8a-Dimethoxy-5-Methyl-4,7-Dioxo-1,1a,2,4

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

製品の性質

pKa

pKₐ: 13.27 (Predicted), pKₐ: 5 (Predicted)

名前と識別子

カノニカル・スマイル

CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)OC

IUPAC Name

[(4S,6S,7R,8S)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

InChIKey

HYFMSAFINFJTFH-NGSRAFSJSA-N

INCHI

1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1

異性体SMILES

CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OC

RTECS

CN1050000

分子量

349.34

Reaxy-Rn

768457

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=768457&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Indolequinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolequinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Mitomycins, mitosane and mitosene derivatives
• Alternative Parents: Indoles Quinones Pyrrolizines Piperazines Vinylogous esters Vinylogous amides Pyrrolines Pyrrolidines Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Aziridines Dialkylamines Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Mitosane core - Indole - Pyrrolizine - Quinone - 1,4-diazinane - Piperazine - Pyrrolidine - Pyrroline - Carbamic acid ester - Vinylogous amide - Vinylogous ester - Carbonic acid derivative - Ketone - Secondary amine - Aziridine - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as mitomycins, mitosane and mitosene derivatives. These are a group of pyrroloindolediones, which carry a methyl group at the 6-position of their quinone moiety. The mitosane (containing an aziridine) and mitosene server as backbone for mitomycins and their derivatives.
• External Descriptors: ether - mitomycin

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

関連ターゲット（人間）

HCT-8 (3484 Activities)

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MCF7 (126967 Activities)

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PC-3 (62116 Activities)

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U-87 MG (3946 Activities)

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A549 (127892 Activities)

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HepG2 (196354 Activities)

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関連ターゲット（非人間）

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Enterococcus faecalis (29875 Activities)

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B16 (5829 Activities)

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CCRF S-180 (1031 Activities)

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L1210 (27553 Activities)

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P388 (20296 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in methanol, chloroform, Benzene, water, and toluene.
• 屈折率: n20D1.64 (Predicted)
• 沸点（°C）: ~587.4° C at 760 mmHg (Predicted)
• 融点（°C）: 159-161° C (dec.)
• 分子量: 349.340 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 349.127 Da
• Monoisotopic Mass: 349.127 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 772.000
• 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

よくある質問

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4055-39-4, the molecular formula is C16H19N3O6, and the molecular weight is 349.34 g/mol. InChIKey HYFMSAFINFJTFH-NGSRAFSJSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.