2-Chloroadenosine hemihydrate - CAS 81012-94-4
Catalog: |
BB036598 |
Product Name: |
2-Chloroadenosine hemihydrate |
CAS: |
81012-94-4 |
Synonyms: |
Adenosine, 2-chloro-, hydrate (2:1); (2R,3R,4S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol hemihydrate; 2-Chloro-D-adenosine hemihydrate; Antibiotic AT 265B hemihydrate; CADO hemihydrate |
Related CAS: | 146-77-0 (anhydrous)
|
IUPAC Name: | (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate |
Description: | 2-Chloroadenosine hemihydrate is a versatile nucleoside analog used in various pharmacological and biochemical studies. Its role as an adenosine receptor agonist makes it valuable for research into adenosine signaling, potential therapeutic applications in cardioprotection, anticancer activity, and anti-inflammatory effects. |
Molecular Weight: | 621.39 |
Molecular Formula: | C10H12ClN5O4.1/2H2O |
Canonical SMILES: | C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)Cl)N.C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)Cl)N.O |
InChI: | InChI=1S/2C10H12ClN5O4.H2O/c2*11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;/h2*2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1H2/t2*3-,5-,6-,9-;/m11./s1 |
InChI Key: | WRURCFOLSGPTMO-IZGCVNAISA-N |
Boiling Point: | 717.2 °C at 760 mmHg |
Melting Point: | 160 °C (dec.) |
Purity: | 98% |
Appearance: | Solid powder |
Storage: | Store at 2-8 °C |
MDL: | MFCD00149351 |
LogP: | -0.80970 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-2158208-A1 | Process for preparing an a2a-adenosine receptor agonist and its polymorphs | 20070517 |
EP-2158208-B1 | Process for preparing an a2a-adenosine receptor agonist and its polymorphs | 20070517 |
WO-2008143667-A1 | Process for preparing an a2a-adenosine receptor agonist and its polymorphs | 20070517 |
EP-1989214-A1 | Process for preparing an a2a-adenosine receptor agonist and its polymorphs | 20060203 |
EP-1989214-B1 | Process for preparing an a2a-adenosine receptor agonist and its polymorphs | 20060203 |
Complexity: | 367 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 3 |
Defined Atom Stereocenter Count: | 8 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 620.1261278 |
Formal Charge: | 0 |
Heavy Atom Count: | 41 |
Hydrogen Bond Acceptor Count: | 17 |
Hydrogen Bond Donor Count: | 9 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 620.1261278 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 280 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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