| CAS Number | 1343364-70-4 |
| Catalog Number | AG01E172 |
| Chemical Name | 2-ThioUTPTetrasodiumSalt |
| IUPAC Name | tetrasodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate |
| InChI | InChI=1S/C9H15N2O14P3S.4Na/c12-5-1-2-11(9(29)10-5)8-7(14)6(13)4(23-8)3-22-27(18,19)25-28(20,21)24-26(15,16)17;;;;/h1-2,4,6-8,13-14H,3H2,(H,18,19)(H,20,21)(H,10,12,29)(H2,15,16,17);;;;/q;4*+1/p-4/t4-,6-,7-,8-;;;;/m1..../s1 |
| InChI Key | QCBCNKBBEOQRRB-ODQFIEKDSA-J |
| MDL Number | MFCD12828755 |
| Molecular Formula | C9H11N2Na4O14P3S |
| Molecular Weight | 588.1340 |
| SMILES | O=P(OP(OP(O[Na])(O[Na])=O)(O[Na])=O)(O[Na])OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](N2C(NC(C=C2)=O)=S)O1 |
| Synonyms | 2-THIOUTP TETRASODIUM SALT,
2-Thiouridine 5'-triphosphate tetrasodium salt,
1343364-70-4,
AKOS024457522,
|
| Complexity | 816 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 5 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 587.873g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 588.127g/mol |
| Monoisotopic Mass | 587.873g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 285A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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