Nitrobenzylthioinosine 5'-Monophosphate
[CAS# 65199-10-2]

Identification

• Name: Nitrobenzylthioinosine 5'-Monophosphate
• Synonyms: [(2R,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(4-Nitrophenyl)Methylsulfanyl]Purin-9-Yl]Tetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate; [(2R,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(4-Nitrophenyl)Methylthio]-9-Purinyl]-2-Tetrahydrofuranyl]Methyl Dihydrogen Phosphate; [(2R,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(4-Nitrobenzyl)Thio]Purin-9-Yl]Tetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate
• Molecular Formula: C₁₇H₁₈N₅O₉PS
• Molecular Weight: 499.39
• CAS Registry Number: 65199-10-2
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](=O)(O)O)[N]2C3=C(N=C2)C(=NC=N3)SCC4=CC=C([N+]([O-])=O)C=C4
• InChI: 1S/C17H18N5O9PS/c23-13-11(5-30-32(27,28)29)31-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)33-6-9-1-3-10(4-2-9)22(25)26/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
• InChIKey: RMYYPCIAJWYVHZ-LSCFUAHRSA-N

Properties

• Density: 1.947g/cm³ (Cal.)
• Boiling point: 873.893°C at 760 mmHg (Cal.)
• Flash point: 482.313°C (Cal.)