5'-Amino-5'-deoxy-2',3'-O-isopropylidineadenosine - ≥98% , CAS No.21950-36-7

CAS: 21950-36-7 Cat. No.: A192087 Molecular Weight: 306.32

GRADE & PURITY ≥98%

Synonyms

9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-9H-purin-6-amine | 5'-Amino-5'-deoxy-2',3'-O-(1-methylethylidene)-adenosine | SCHEMBL460251 | DTXSID20461750 | 9-((3 aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyltetra

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

9-[(3aR, 4R, 6R, 6aR)-6-(aminomethyl)-2, 2-dimethyl-tetrahydro-2H-furo[3, 4-d][1, 3]dioxol-4-yl]-9H-purin-6-amine | 5'-Amino-5'-deoxy-2', 3'-O-(1-methylethylidene)-adenosine | SCHEMBL460251 | DTXSID20461750 | 9-((3 aR, 4R, 6R, 6aR)-6-(aminomethyl)-2, 2-dimethyltetra

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766269
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766269
• Canonical Smiles: CC1(OC2C(OC(C2O1)N3C=NC4=C(N=CN=C43)N)CN)C
• IUPAC Name: 9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• InChIKey: RGJLVQRLOVOJRF-WOUKDFQISA-N
• INCHI: 1S/C13H18N6O3/c1-13(2)21-8-6(3-14)20-12(9(8)22-13)19-5-18-7-10(15)16-4-17-11(7)19/h4-6,8-9,12H,3,14H2,1-2H3,(H2,15,16,17)/t6-,8-,9-,12-/m1/s1
• Isomeric SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)N)CN)C
• Molecular Weight: 306.32
• Reaxy-Rn: 47737659
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=47737659&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: Ketals Aminopyrimidines and derivatives Primary aromatic amines N-substituted imidazoles Monosaccharides Imidolactams Oxolanes Heteroaromatic compounds 1,3-dioxolanes Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Aminopyrimidine - Ketal - Monosaccharide - N-substituted imidazole - Primary aromatic amine - Pyrimidine - Imidolactam - Meta-dioxolane - Azole - Imidazole - Oxolane - Heteroaromatic compound - Acetal - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Primary amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 306.320 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 306.144 Da
• Monoisotopic Mass: 306.144 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 438.000
• 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