| CAS Number | 1186195-57-2 |
| Catalog Number | AG008Y40 |
| Chemical Name | 2-Phenoxy-6-(cyclohexylamino)purine hemioxalate |
| IUPAC Name | N-cyclohexyl-2-phenoxy-7H-purin-6-amine;oxalic acid |
| InChI | InChI=1S/2C17H19N5O.C2H2O4/c2*1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)21-17(22-16)23-13-9-5-2-6-10-13;3-1(4)2(5)6/h2*2,5-6,9-12H,1,3-4,7-8H2,(H2,18,19,20,21,22);(H,3,4)(H,5,6) |
| InChI Key | ICOKMZZMQHZKGX-UHFFFAOYSA-N |
| MDL Number | MFCD09038559 |
| Molecular Formula | C36H40N10O6 |
| Molecular Weight | 708.7662 |
| SMILES | C(C(=O)O)(=O)O.O(C1=CC=CC=C1)C1=NC(=C2NC=NC2=N1)NC1CCCCC1.O(C1=CC=CC=C1)C1=NC(=C2NC=NC2=N1)NC1CCCCC1 |
| Synonyms | MRS 3777 HEMIOXALATE,
1186195-57-2,
HMS3269A15,
HMS3678O11,
AKOS024457078,
2-Phenoxy-6-(cyclohexylamino)purine hemioxalate,
|
| Complexity | 442 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 708.313g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 52 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 708.78g/mol |
| Monoisotopic Mass | 708.313g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 226A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number