(2R,3R,4S,5R)-2-[6-[3-[[3-Hydroxy-5-(Hydroxymethyl)-2-Methylpyridin-4-Yl]Methylamino]Propylsulfanylmethylamino]Purin-9-Yl]-5-(Hydroxymethyl)Oxolane-3,4-Diol
[CAS# 125162-97-2]

Identification

• Name: (2R,3R,4S,5R)-2-[6-[3-[[3-Hydroxy-5-(Hydroxymethyl)-2-Methylpyridin-4-Yl]Methylamino]Propylsulfanylmethylamino]Purin-9-Yl]-5-(Hydroxymethyl)Oxolane-3,4-Diol
• Synonyms: (2R,3R,4S,5R)-2-[6-[3-[[3-Hydroxy-5-(Hydroxymethyl)-2-Methyl-4-Pyridyl]Methylamino]Propylsulfanylmethylamino]Purin-9-Yl]-5-(Hydroxymethyl)Tetrahydrofuran-3,4-Diol; (2R,3R,4S,5R)-2-[6-[[3-[[3-Hydroxy-5-(Hydroxymethyl)-2-Methyl-4-Pyridyl]Methylamino]Propylthio]Methylamino]-9-Purinyl]-5-(Hydroxymethyl)Tetrahydrofuran-3,4-Diol; (2R,3R,4S,5R)-2-[6-[[3-[(3-Hydroxy-2-Methyl-5-Methylol-4-Pyridyl)Methylamino]Propylthio]Methylamino]Purin-9-Yl]-5-Methylol-Tetrahydrofuran-3,4-Diol
• Molecular Formula: C₂₂H₃₁N₇O₆S
• Molecular Weight: 521.59
• CAS Registry Number: 125162-97-2
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO)[N]2C3=C(N=C2)C(=NC=N3)NCSCCCNCC4=C(O)C(=NC=C4CO)C
• InChI: 1S/C22H31N7O6S/c1-12-17(32)14(13(7-30)5-24-12)6-23-3-2-4-36-11-28-20-16-21(26-9-25-20)29(10-27-16)22-19(34)18(33)15(8-31)35-22/h5,9-10,15,18-19,22-23,30-34H,2-4,6-8,11H2,1H3,(H,25,26,28)/t15-,18-,19-,22-/m1/s1
• InChIKey: XLRAIUMUVOXBBC-CIVUBGFFSA-N

Properties

• Density: 1.641g/cm³ (Cal.)
• Boiling point: 942.136°C at 760 mmHg (Cal.)
• Flash point: 523.585°C (Cal.)