1,3-Propylenediphosphonic Acid , CAS No.7702-51-4

CAS: 7702-51-4 Cat. No.: P668281 Peso molecular: 204.06 PubChem CID: 437081

Synonyms

1,3-Propylenediphosphonic Acid | Propane-1,3-Diylbis(Phosphonic Acid) | 1,3-propanediphosphonic acid | 3-phosphonopropylphosphonic acid | 1,3-PropylenediphosphonicAcid | propane-1,3-diphosphonic acid | BDBM50326711 | NSC757130 | NSC-757130 | PD179190 | P2

Storage

Room temperature

Specifications

Sinónimos

1, 3-Propylenediphosphonic Acid | Propane-1, 3-Diylbis(Phosphonic Acid) | 1, 3-propanediphosphonic acid | 3-phosphonopropylphosphonic acid | 1, 3-PropylenediphosphonicAcid | propane-1, 3-diphosphonic acid | BDBM50326711 | NSC757130 | NSC-757130 | PD179190 | P2

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: -3.1

Nombres e identificadores

• Sonrisas canónicas: C(CP(=O)(O)O)CP(=O)(O)O
• IUPAC Name: 3-phosphonopropylphosphonic acid
• InChIKey: PUVMVPFLXCHEOY-UHFFFAOYSA-N
• INCHI: 1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)
• Isómeros SMILES: C(CP(=O)(O)O)CP(=O)(O)O
• PubChem CID: 437081
• Peso molecular: 204.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic phosphonic acids and derivatives
      • Subclass Organic phosphonic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic phosphonic acids and derivatives
• Subclass: Organic phosphonic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic phosphonic acids
• Alternative Parents: Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organophosphonic acid - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
• 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

Objetivos asociados (humanos)

TYMS Tclin Thymidylate synthase (1 Activities)

Discover Target: TYMS

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 204.060 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 203.995 Da
• Monoisotopic Mass: 203.995 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 178.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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