[(4Z)-4-[[2-[2-[[9-[(3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Purin-6-Yl]Amino]Ethylsulfanyl]Ethylamino]Methylidene]-6-Methyl-5-Oxopyridin-3-Yl]Methyl Dihydrogen Phosphate
[CAS# 120151-99-7]

Identification

• Name: [(4Z)-4-[[2-[2-[[9-[(3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Purin-6-Yl]Amino]Ethylsulfanyl]Ethylamino]Methylidene]-6-Methyl-5-Oxopyridin-3-Yl]Methyl Dihydrogen Phosphate
• Synonyms: [(4Z)-4-[[2-[2-[[9-[(3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Tetrahydrofuran-2-Yl]Purin-6-Yl]Amino]Ethylsulfanyl]Ethylamino]Methylene]-6-Methyl-5-Oxo-3-Pyridyl]Methyl Dihydrogen Phosphate; [(4Z)-4-[[2-[2-[[9-[(3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)-2-Tetrahydrofuranyl]-6-Purinyl]Amino]Ethylthio]Ethylamino]Methylene]-6-Methyl-5-Oxo-3-Pyridyl]Methyl Dihydrogen Phosphate; [(4Z)-4-[[2-[2-[[9-[(3R,4S,5R)-3,4-Dihydroxy-5-Methylol-Tetrahydrofuran-2-Yl]Purin-6-Yl]Amino]Ethylthio]Ethylamino]Methylene]-5-Keto-6-Methyl-3-Pyridyl]Methyl Dihydrogen Phosphate
• Molecular Formula: C₂₂H₃₀N₇O₉PS
• Molecular Weight: 599.55
• CAS Registry Number: 120151-99-7
• SMILES: [C@@H]1(O)[C@H](O)[C@H](OC1[N]3C2=NC=NC(=C2N=C3)NCCSCCN/C=C4/C(=CN=C(C4=O)C)CO[P](O)(O)=O)CO
• InChI: 1S/C22H30N7O9PS/c1-12-17(31)14(13(6-25-12)9-37-39(34,35)36)7-23-2-4-40-5-3-24-20-16-21(27-10-26-20)29(11-28-16)22-19(33)18(32)15(8-30)38-22/h6-7,10-11,15,18-19,22-23,30,32-33H,2-5,8-9H2,1H3,(H,24,26,27)(H2,34,35,36)/b14-7-/t15-,18-,19-,22?/m1/s1
• InChIKey: VSLXACWCGOFRBU-FPQWFLTBSA-N

Properties

• Density: 1.768g/cm³ (Cal.)
• Boiling point: 954.169°C at 760 mmHg (Cal.)
• Flash point: 530.862°C (Cal.)