| CAS Number | 17187-72-3 |
| Catalog Number | AG01EPNN(AGN-PC-3H4717) |
| Chemical Name | 7-(dihydrogenphosphate),sedoheptulose,monobariumsalt |
| IUPAC Name | barium(2+);[(2R,3S,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate |
| InChI | InChI=1S/C7H15O10P.Ba/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15;/h3-6,8-12H,1-2H2,(H2,13,14,15);/q;+2/p-2/t3-,4-,5-,6+,7-;/m1./s1 |
| InChI Key | CXUFELXUIHDDQP-CQJQEINESA-L |
| MDL Number | MFCD01862627 |
| Molecular Formula | C7H13BaO10P |
| Molecular Weight | 425.4729 |
| SMILES | P(=O)(OC[C@H]1O[C@@]([C@H]([C@@H]([C@@H]1O)O)O)(CO)O)([O-])[O-].[Ba+2] |
| Synonyms | 7-(dihydrogenphosphate),sedoheptulose,monobariumsalt,
17187-72-3,
|
| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 425.93g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 425.472g/mol |
| Monoisotopic Mass | 425.93g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 183A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number