4,5,-IP₂ - Moligand™ , CAS No.93060-87-8

CAS: 93060-87-8 Cat. No.: I607176 PubChem CID: 125004

GRADE & PURITY Moligand™

Synonyms

4,5,-IP2 | 1D-myo-inositol 4,5-bis(dihydrogen phosphate) | C04064 | 1D-myo-inositol 4,5-bisphosphate | Q27073747 | (1R,2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)] | PD048560 | SCHEMBL9387601 | BDBM50284584 | D-myo-

Storage

Room temperature

Specifications

Synonyms

4, 5, -IP2 | 1D-myo-inositol 4, 5-bis(dihydrogen phosphate) | C04064 | 1D-myo-inositol 4, 5-bisphosphate | Q27073747 | (1R, 2R, 3S, 4R, 5S, 6S)-3, 4, 5, 6-tetrahydroxycyclohexane-1, 2-diyl bis[dihydrogen (phosphate)] | PD048560 | SCHEMBL9387601 | BDBM50284584 | D-myo-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@H]([C@H]1O)O)O
• IUPAC Name: {[(1R,2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• InChIKey: MCKAJXMRULSUKI-UZAAGFTCSA-N
• INCHI: 1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1
• Isomeric SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
• PubChem CID: 125004

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Cyclic alcohols and derivatives
          • Level6 Cyclitols and derivatives
            • Level7 Inositol phosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Cyclic alcohols and derivatives - Cyclitols and derivatives
• Direct Parent: Inositol phosphates
• Alternative Parents: Monoalkyl phosphates Cyclohexanols Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Inositol phosphate - Monoalkyl phosphate - Cyclohexanol - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Secondary alcohol - Polyol - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
• External Descriptors: myo-inositol bisphosphate

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)

ITPR1 Tchem Inositol 1,4,5-trisphosphate receptor type 1 (23 Activities)

Discover Target: ITPR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 340.120 g/mol
• XLogP3: -5.900
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 4
• Exact Mass: 339.996 Da
• Monoisotopic Mass: 339.996 Da
• Topological Polar Surface Area: 214.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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