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- THIAMINE PHOSPHATE HYDROCHLORIDE DIHYDRATE
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- Thiamine, disulfide, orotate
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| Name |
Thiamine, disulfide, orotate |
EINECS | N/A |
| CAS No. | 61227-05-2 | Density | g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C24H34N8O4S2•C5H4N2O4 | Boiling Point | 886.1°Cat760mmHg |
| Molecular Weight | 718.89 | Flash Point | 489.7°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intravenous route. Moderately toxic by subcutaneous route. Mildly toxic by ingestion. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also SULFIDES. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
Thiamine, disulfide, orotate Chemical Properties
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
Thiamine, disulfide, orotate Toxicity Data With Reference
| 1. | orl-mus LD50:7400 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 27 (1977),1998. | ||
| 2. | scu-mus LD50:580 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 27 (1977),1998. | ||
| 3. | ivn-mus LD50:250 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 27 (1977),1998. |
Thiamine, disulfide, orotate Safety Profile
Poison by intravenous route. Moderately toxic by subcutaneous route. Mildly toxic by ingestion. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also SULFIDES.
Thiamine, disulfide, orotate Specification
Thiamine, disulfide, orotate (CAS NO.61227-05-2) is also called Thiamindisulfid-monoorotat ; Thiamindisulfid-monoorotat [German] ; Thiooratin .
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