2-C-methyl-D-erythritol 4-phosphate , CAS No.206440-72-4

CAS: 206440-72-4 Cat. No.: C1341575 EC Number: 691-697-6 PubChem CID: 443198

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(CO)(C(COP(=O)(O)O)O)O
• IUPAC Name: [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate
• InChIKey: XMWHRVNVKDKBRG-UHNVWZDZSA-N
• INCHI: 1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1
• Isomeric SMILES: C[C@](CO)([C@@H](COP(=O)(O)O)O)O
• Alternate CAS: 206440-72-4
• PubChem CID: 443198
• MeSH Entry Terms: 2-C-methyl-D-erythritol 4-phosphate;2-C-methyl-D-erythritol-4-phosphate;2-C-methylerythritol 4-phosphate;methyl-erythritol-4-phosphate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Alkyl phosphates
          • Level6 Monoalkyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Alkyl phosphates
• Direct Parent: Monoalkyl phosphates
• Alternative Parents: Tertiary alcohols Secondary alcohols Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monoalkyl phosphate - Tertiary alcohol - Secondary alcohol - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
• External Descriptors: tetritol phosphate

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: 216.130 g/mol
• XLogP3: -3.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 216.04 Da
• Monoisotopic Mass: 216.04 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 201.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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