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α，β-Methyleneadenosine 5′-diphosphate sodium salt - ≥98%(HPLC), high purity , CAS No.104835-70-3
Basic Description
Specifications & Purity
≥98%(HPLC)
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Subclass
Purine ribonucleotides
Intermediate Tree Nodes
Not available
Direct Parent
Purine ribonucleoside monophosphates
Alternative Parents
Glycosylamines 6-aminopurines Pentoses Bisphosphonates Aminopyrimidines and derivatives Phosphonic acid esters Imidolactams N-substituted imidazoles Organic phosphonic acids Heteroaromatic compounds Tetrahydrofurans Secondary alcohols 1,2-diols Azacyclic compounds Oxacyclic compounds Organic oxides Primary amines Hydrocarbon derivatives Organophosphorus compounds Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Purine ribonucleoside monophosphate - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Bisphosphonate - Imidazopyrimidine - Purine - Aminopyrimidine - Monosaccharide - N-substituted imidazole - Phosphonic acid ester - Pyrimidine - Imidolactam - Tetrahydrofuran - Azole - Imidazole - Organophosphonic acid derivative - Organophosphonic acid - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Azacycle - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organophosphorus compound - Amine - Alcohol - Primary amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
External Descriptors
nucleoside diphosphate analogue
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
INCHI
InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKey
OLCWZBFDIYXLAA-IOSLPCCCSA-N
Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)N
Isomeric SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N
PubChem CID
92199
Molecular Weight
425.23
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
425.230 g/mol
XLogP3
-4.800
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
13
Rotatable Bond Count
6
Exact Mass
425.05 Da
Monoisotopic Mass
425.05 Da
Topological Polar Surface Area
223.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
637.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
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
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