[(E)-4-Methyl-5-Oxidanyl-Pent-3-Enyl]-Phosphonooxy-Phosphinic Acid , CAS No.M669036

CAS: M669036 Cat. No.: M669036 Molecular Weight: 260.12

Synonyms

[(E)-4-Methyl-5-Oxidanyl-Pent-3-Enyl]-Phosphonooxy-Phosphinic Acid | (E)-C-HDMAPP | YYYUHBYKZCBOPY-ZZXKWVIFSA-N | BDBM50516697 | (E)-1-Hydroxy-2-methylbut-2-enyl 4-diphosphate | Q27453037 | ({hydroxy[(3E)-5-hydroxy-4-methylpent-3-en-1-yl]phosphoryl}oxy)ph

Storage

Room temperature

Specifications

Synonyms

[(E)-4-Methyl-5-Oxidanyl-Pent-3-Enyl]-Phosphonooxy-Phosphinic Acid | (E)-C-HDMAPP | YYYUHBYKZCBOPY-ZZXKWVIFSA-N | BDBM50516697 | (E)-1-Hydroxy-2-methylbut-2-enyl 4-diphosphate | Q27453037 | ({hydroxy[(3E)-5-hydroxy-4-methylpent-3-en-1-yl]phosphoryl}oxy)ph

Storage

Room temperature

Product Properties

• ALogP: -2

Names and Identifiers

• Canonical Smiles: CC(=CCCP(=O)(O)OP(=O)(O)O)CO
• IUPAC Name: [(E)-5-hydroxy-4-methylpent-3-enyl]-phosphonooxyphosphinic acid
• InChIKey: YYYUHBYKZCBOPY-ZZXKWVIFSA-N
• INCHI: 1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+
• Isomeric SMILES: C/C(=C\CCP(=O)(O)OP(=O)(O)O)/CO
• Molecular Weight: 260.12
• Reaxy-Rn: 12351328
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12351328&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic phosphoric acids and derivatives
• Alternative Parents: Organic phosphonic acids Primary alcohols Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic phosphoric acid derivative - Organophosphonic acid derivative - Organophosphonic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organophosphorus compound - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.
• 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

Associated Targets(Human)

BTN3A1 Tchem Butyrophilin subfamily 3 member A1 (2 Activities)

Discover Target: BTN3A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 260.120 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 260.021 Da
• Monoisotopic Mass: 260.021 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 317.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1