| CAS Number | 1021868-83-6 |
| Catalog Number | AG01DZCX(AGN-PC-0WP09I) |
| Chemical Name | ARL67156 (trisodium) |
| IUPAC Name | trisodium;[dibromo-[[[(2R,3S,4S,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate |
| InChI | InChI=1S/C15H24Br2N5O12P3.3Na/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27;;;/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27);;;/q;3*+1/p-3/t8-,10-,11+,14-;;;/m1.../s1 |
| InChI Key | KJYSFRKUFDOOSQ-ZANJJFDZSA-K |
| MDL Number | MFCD08544552 |
| Molecular Formula | C15H21Br2N5Na3O12P3 |
| Molecular Weight | 785.0521 |
| SMILES | O[C@@H]1[C@H](O)[C@@H](COP(O[Na])(=O)OP(O[Na])(=O)C(Br)(Br)P(O[Na])(O)=O)O[C@H]1N1C=NC2=C(N=CN=C12)N(CC)CC |
| Synonyms | 1021868-83-6,
ARL67156TrisodiumSalt,
AKOS025147301,
6-N,N-Diethyl-D-?,?-dibromomethyleneATP trisodium salt,
ARL 67156 trisodium salt,
FPL 67156,
|
| Complexity | 981 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 784.844g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 785.055g/mol |
| Monoisotopic Mass | 782.846g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 256A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number