(R)-5-diphosphomevalonate - Moligand™ , Inhibitor of phosphomevalonate kinase, CAS No.R613075, Inhibitor of phosphomevalonate kinase

CAS: R613075 Cat. No.: R613075 PubChem CID: 439418

GRADE & PURITY Moligand™

Synonyms

Mevalonate 5-diphosphate | DP6 | (3R)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid | 1,1,3,7-tetrahydroxy-7-methyl-2,4-dioxa-1,3-diphosphanonan-9-oic acid ion(1-)1,3-dioxide | C01143 | GTPL3047 | LMFA01050416 | mevalonate-5PP |

Storage

Room temperature

Specifications

Synonyms

Mevalonate 5-diphosphate | DP6 | (3R)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid | 1, 1, 3, 7-tetrahydroxy-7-methyl-2, 4-dioxa-1, 3-diphosphanonan-9-oic acid ion(1-)1, 3-dioxide | C01143 | GTPL3047 | LMFA01050416 | mevalonate-5PP |

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of phosphomevalonate kinase

Names and Identifiers

• Canonical Smiles: OC(=O)C[C@@](CCOP(=O)(OP(=O)(O)O)O)(O)C
• IUPAC Name: (3R)-3-hydroxy-5-(hydroxy-phosphonooxyphosphoryl)oxy-3-methylpentanoic acid
• InChIKey: SIGQQUBJQXSAMW-ZCFIWIBFSA-N
• INCHI: 1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1
• Isomeric SMILES: C[C@@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O
• PubChem CID: 439418

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic oxoanionic compounds
      • Subclass Organic pyrophosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic oxoanionic compounds
• Subclass: Organic pyrophosphates
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic pyrophosphates
• Alternative Parents: Short-chain hydroxy acids and derivatives Monoalkyl phosphates Fatty acids and conjugates Tertiary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic pyrophosphate - Monoalkyl phosphate - Short-chain hydroxy acid - Organic phosphoric acid derivative - Fatty acid - Alkyl phosphate - Phosphoric acid ester - Tertiary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Alcohol - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
• External Descriptors: Hydroxy fatty acids

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)

PMVK Tchem Phosphomevalonate kinase (1 Activities)

Discover Target: PMVK

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 308.120 g/mol
• XLogP3: -3.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 308.006 Da
• Monoisotopic Mass: 308.006 Da
• Topological Polar Surface Area: 171.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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