Molecular structure of Thiamine thiazolone pyrophosphate (CAS NO.59733-97-0) is:
Product Name: Thiamine thiazolone pyrophosphate
CAS Registry Number: 59733-97-0
Molecular Formula: C12H18N4O8P2S
Molecular Weight: 440.31
Index of Refraction: 1.658
Molar Refractivity: 95.57 cm3
Molar Volume: 259.4 cm3
Surface Tension: 95.2 dyne/cm
Density: 1.697 g/cm3
Flash Point: 391.4 °C
Enthalpy of Vaporization: 110.94 kJ/mol
Boiling Point: 723.6 °C at 760 mmHg
Vapour Pressure: 5.6E-22 mmHg at 25 °C
SMILES: O=C1S\C(=C(/N1Cc2c(nc(nc2)C)N)C)CCOP(=O)(O)OP(=O)(O)O
InChI: InChI=1/C12H18N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)
InChIKey: ZGJUYGIRPQSCFA-UHFFFAOYAW
Thiamine thiazolone pyrophosphate , its cas register number is 59733-97-0. It also can be called 2-[3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate .
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