| CAS Number | 1085703-32-7 |
| Catalog Number | AG01EO1O(AGN-PC-3H4659) |
| Chemical Name | Vitamin CK3 |
| IUPAC Name | (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid;sodium |
| InChI | InChI=1S/C11H10O5S.C6H8O6.2Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;7-1-2(8)5-3(9)4(10)6(11)12-5;;/h2-5H,6H2,1H3,(H,14,15,16);2,5,7-10H,1H2;;/t;2?,5-;;/m.1../s1 |
| InChI Key | RXNIARIYWPFYPK-YSVLBXDCSA-N |
| MDL Number | MFCD22572784 |
| Molecular Formula | C18H20Na2O11S |
| Molecular Weight | 490.3893 |
| SMILES | C1(O[Na])=C(O)C(=O)O[C@]1([H])[C@H](CO)O.C1(=O)C2=C(C=CC=C2)C(=O)CC1(C)S(O[Na])(=O)=O.C |
| Synonyms | 1085703-32-7,
Vitamin CK3,
|
| Complexity | 693 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 476.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 476.36g/mol |
| Monoisotopic Mass | 476.037g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 204A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
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