2-Thio-Fad
[CAS# 43203-75-4]

Identification

• Name: 2-Thio-Fad
• Synonyms: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[5-(7,8-Dimethyl-4-Oxo-2-Thioxo-Benzo[G]Pteridin-10-Yl)-2,3,4-Trihydroxy-Pentoxy]-Hydroxy-Phosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [[5-(7,8-Dimethyl-4-Oxo-2-Thioxo-10-Benzo[G]Pteridinyl)-2,3,4-Trihydroxypentoxy]-Hydroxyphosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[2,3,4-Trihydroxy-5-(4-Keto-7,8-Dimethyl-2-Thioxo-Benzo[G]Pteridin-10-Yl)Pentoxy]Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₂₇H₃₃N₉O₁₄P₂S
• Molecular Weight: 801.62
• CAS Registry Number: 43203-75-4
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](OCC(O)C(O)C(O)CN3C2=NC(=S)NC(=O)C2=NC4=C3C=C(C(=C4)C)C)(=O)O)(=O)O)[N]5C6=C(N=C5)C(=NC=N6)N
• InChI: 1S/C27H33N9O14P2S/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(53)33-24)5-14(37)19(39)15(38)6-47-51(43,44)50-52(45,46)48-7-16-20(40)21(41)26(49-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,43,44)(H,45,46)(H2,28,29,30)(H,34,42,53)/t14?,15?,16-,19?,20-,21-,26-/m1/s1
• InChIKey: CXZGKQFPEIKTLU-KUIMXZBMSA-N

Properties

• Density: 2.068g/cm³ (Cal.)