(2S)-2-Amino-4-[(1S)-1-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]-2-[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Ethyl]Sulfanylbutanoic Acid
[CAS# 101249-72-3]

Identification

• Name: (2S)-2-Amino-4-[(1S)-1-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]-2-[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Ethyl]Sulfanylbutanoic Acid
• Synonyms: (2S)-2-Amino-4-[(1S)-1-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]-2-[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Ethyl]Sulfanyl-Butanoic Acid; (2S)-2-Amino-4-[[(1S)-1-[(2S,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]-2-[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Ethyl]Thio]Butanoic Acid; (2S)-2-Amino-4-[[(1S)-1-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]-2-[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Ethyl]Thio]Butyric Acid
• Molecular Formula: C₁₅H₂₅N₆O₁₄P₃S
• Molecular Weight: 638.38
• CAS Registry Number: 101249-72-3
• SMILES: [C@@H]3(O[C@@H]([N]2C1=NC=NC(=C1N=C2)N)[C@H](O)[C@@H]3O)[C@H](SCC[C@H](N)C(=O)O)C[P](O[P](O[P](=O)(O)O)(=O)O)(=O)O
• InChI: 1S/C15H25N6O14P3S/c16-6(15(24)25)1-2-39-7(3-36(26,27)34-38(31,32)35-37(28,29)30)11-9(22)10(23)14(33-11)21-5-20-8-12(17)18-4-19-13(8)21/h4-7,9-11,14,22-23H,1-3,16H2,(H,24,25)(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t6-,7+,9-,10+,11+,14+/m0/s1
• InChIKey: DNDIEDJCTKJQLE-IWABNVMOSA-N

Properties

• Density: 2.349g/cm³ (Cal.)
• Boiling point: 1081.511°C at 760 mmHg (Cal.)
• Flash point: 607.876°C (Cal.)