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N⁶ benzyl-cAMP , CAS No.32115-08-5, Activator of protein kinase A
Basic Description
Synonyms
N6-benzyl cyclic AMP | N6 benzyl-cAMP | DTXSID30953994 | (4aR,6R,7R,7aS)-6-[6-(benzylamino)-9H-purin-9-yl]-2,7-dihydroxy-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-2-one | GTPL5228 | Q27088082 | N(6)-Benzyl-cyclic adenosine 5'-monopho
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ACTIVATOR
Mechanism of action
Activator of protein kinase A
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Subclass
Cyclic purine nucleotides
Intermediate Tree Nodes
Not available
Direct Parent
3',5'-cyclic purine nucleotides
Alternative Parents
Pentose phosphates 6-alkylaminopurines Glycosylamines Monosaccharide phosphates Benzylamines Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Organic phosphoric acids and derivatives N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
3',5'-cyclic purine ribonucleotide - Pentose phosphate - Glycosyl compound - N-glycosyl compound - 6-alkylaminopurine - 6-aminopurine - Monosaccharide phosphate - Imidazopyrimidine - Purine - Benzylamine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Imidolactam - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Benzenoid - Pyrimidine - Tetrahydrofuran - Heteroaromatic compound - Azole - Imidazole - Secondary alcohol - Secondary amine - Oxacycle - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Alcohol - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group.
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.
Associated Targets(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
(4aR,6R,7R,7aS)-6-[6-(benzylamino)-9H-purin-9-yl]-2,7-dihydroxy-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-2-one
INCHI
InChI=1S/C17H18N5O6P/c23-13-14-11(7-26-29(24,25)28-14)27-17(13)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23H,6-7H2,(H,24,25)(H,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKey
GDDBIAMRTVTOBL-LSCFUAHRSA-N
Smiles
O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NCc1ccccc1
Isomeric SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NCC5=CC=CC=C5)O)OP(=O)(O1)O
PubChem CID
161733
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
419.300 g/mol
XLogP3
-0.400
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
4
Exact Mass
419.099 Da
Monoisotopic Mass
419.099 Da
Topological Polar Surface Area
141.000 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
639.000
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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