| CAS Number | 109125-52-2 |
| Catalog Number | AG008WKM(AGN-PC-0OZ6V2) |
| Chemical Name | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-3-{[(2E)-2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl]disulfanyl}-5-hydroxypent-2-en-2-yl]formamide; bis(nitric acid) |
| IUPAC Name | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;nitric acid |
| InChI | InChI=1S/C24H34N8O4S2.2HNO3/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26;2*2-1(3)4/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30);2*(H,2,3,4)/b21-15+,22-16+;; |
| InChI Key | MSVPLGIAUQGBIU-VIDIEQDGSA-N |
| MDL Number | MFCD00060189 |
| Molecular Formula | C24H36N10O10S2 |
| Molecular Weight | 688.7336 |
| SMILES | O=CN(CC1=CN=C(C)N=C1N)C(C)=C(CCO)SSC(CCO)=C(C)N(CC2=CN=C(C)N=C2N)C=O.O=N(O)=O.O=N(O)=O |
| Synonyms | Thiamine disulfide nitrate,
109125-52-2,
T0900,
|
| Complexity | 792 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 688.206g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| Hydrogen Bond Acceptor Count | 18 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 688.732g/mol |
| Monoisotopic Mass | 688.206g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 367A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number