| CAS Number | 3249-92-1 |
| Catalog Number | AG003MSX(AGN-PC-0R7RGV) |
| Chemical Name | Barium inosinate hydrate |
| IUPAC Name | barium(2+);[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate |
| InChI | InChI=1S/C10H13N4O8P.Ba/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1 |
| InChI Key | XRBNGVUPCIBZIL-MCDZGGTQSA-L |
| MDL Number | MFCD18207730 |
| Molecular Formula | C10H11BaN4O8P |
| Molecular Weight | 483.5171 |
| SMILES | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2O)COP(=O)([O-])[O-].[Ba+2] |
| Synonyms | 5'-Inosinic Acid Barium Salt,
3249-92-1,
Barium Inosinate,
Barium ((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl)methyl phosphate,
Inosic Acid Barium Salt,
5'-IMP Ba,
barium inosine-5'-phosphate,
Barium 5'-O-phosphonatoinosine,
SCHEMBL11579365,
DTXSID70659928,
MFCD00067321,
Inosine 5'-Monophosphate Barium Salt,
I0039,
5'-INOSINICACIDBARIUMSALT,
5'-Inosinic acid, barium salt (1:1),
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| Complexity | 544 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 483.937g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 483.519g/mol |
| Monoisotopic Mass | 483.937g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 181A^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