| CAS Number | 86583-19-9 |
| Catalog Number | AG01EOSY(AGN-PC-0V6URU) |
| Chemical Name | 3-Deazaadenosine HCl |
| IUPAC Name | (2R,3R,4S,5R)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride |
| InChI | InChI=1S/C11H14N4O4.ClH/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11;/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13);1H/t6-,8-,9-,11-;/m1./s1 |
| InChI Key | WQRKYGAAEYXMKZ-RPWKAPHTSA-N |
| MDL Number | MFCD31729546 |
| Molecular Formula | C11H15ClN4O4 |
| Molecular Weight | 302.7142 |
| SMILES | O[C@H]1[C@H](N2C=NC3=C2C=CN=C3N)O[C@H](CO)[C@H]1O.[H]Cl |
| Synonyms | 3-deazaadenosine,
3-deazaadenosine hydrochloride,
3-deazaadenosine hydrochloride,
3-Deazaadenosine (hydrochloride),
86583-19-9,
HY-W013332A,
CS-0069568,
|
| Complexity | 334 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 302.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 302.715g/mol |
| Monoisotopic Mass | 302.078g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 127A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number