THIAMINE DISULFIDE, OROTATE

Molecule structure of Thiamine, disulfide, orotate (CAS NO.61227-05-2) :

IUPAC Name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl-5-hydroxypent-2-en-2-yl]formamide;2,4-dioxo-1H-pyrimidine-6-carboxylic acid 
Molecular Weight: 718.80422 g/mol
Molecular Formula: C₂₉H₃₈N₁₀O₈S₂ 
Boiling Point: 886.1 °C at 760 mmHg
Flash Point: 489.7 °C
Enthalpy of Vaporization: 134.93 kJ/mol
Vapour Pressure: 1.13E-33 mmHg at 25 °C
H-Bond Donor: 7
H-Bond Acceptor: 14
Rotatable Bond Count: 14
Tautomer Count: 36
Exact Mass: 718.23155
MonoIsotopic Mass: 718.23155
Topological Polar Surface Area: 280
Heavy Atom Count: 49
Complexity: 1030
Canonical SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C.C1=C(NC(=O)NC1=O)C(=O)O
Isomeric SMILES: CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCO)/CCO)
/C)C=O.C1=C(NC(=O)NC1=O)C(=O)O
InChI: InChI=1S/C24H34N8O4S2.C5H4N2O4/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;8-3-1-2(4(9)10)6-5(11)7-3/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30);1H,(H,9,10)(H2,6,7,8,11)/b21-15-,22-16-;
InChIKey of Thiamine, disulfide, orotate (CAS NO.61227-05-2) : LIYFBDGGGCTZEW-LBQDPBSMSA-N

Poison by intravenous route. Moderately toxic by subcutaneous route. Mildly toxic by ingestion. When heated to decomposition it emits very toxic fumes of NO_x and SO_x. See also SULFIDES.

 Thiamine, disulfide, orotate (CAS NO.61227-05-2) is also called Thiamindisulfid-monoorotat ; Thiamindisulfid-monoorotat [German] ; Thiooratin .