3-[(3aR,4R,6R,6aR)-6-(2-Amino-7-Methyl-6-Oxo-3,8-Dihydropurin-9-Yl)-4-[(Hydroxy-Phosphonooxyphosphoryl)Oxymethyl]-2-Methyl-3a,4,6,6a-Tetrahydrofuro[3,4-d][1,3]Dioxol-2-Yl]Propanoic Acid
[CAS# 79441-42-2]

Identification

• Name: 3-[(3aR,4R,6R,6aR)-6-(2-Amino-7-Methyl-6-Oxo-3,8-Dihydropurin-9-Yl)-4-[(Hydroxy-Phosphonooxyphosphoryl)Oxymethyl]-2-Methyl-3a,4,6,6a-Tetrahydrofuro[3,4-d][1,3]Dioxol-2-Yl]Propanoic Acid
• Synonyms: 3-[(3Ar,4R,6R,6Ar)-6-(2-Amino-7-Methyl-6-Oxo-3,8-Dihydropurin-9-Yl)-4-[(Hydroxy-Phosphonooxy-Phosphoryl)Oxymethyl]-2-Methyl-3A,4,6,6A-Tetrahydrofuro[3,4-D][1,3]Dioxol-2-Yl]Propanoic Acid; 3-[(3Ar,4R,6R,6Ar)-6-(2-Amino-6-Keto-7-Methyl-3,8-Dihydropurin-9-Yl)-4-[(Hydroxy-Phosphonooxy-Phosphoryl)Oxymethyl]-2-Methyl-3A,4,6,6A-Tetrahydrofuro[3,4-D][1,3]Dioxol-2-Yl]Propionic Acid; 1H-Purinium, 2-Amino-9-(2,3-O-(3-Carboxy-1-Methylpropylidene)-5-O-(Hydroxy(Phosphonooxy)Phosphinyl)-Beta-D-Ribofuranosyl)-6,9-Dihydro-7-Methyl-6-Oxo-, Hydroxide, Inner Salt, Tetrasodium Salt
• Molecular Formula: C₁₆H₂₅N₅O₁₃P₂
• Molecular Weight: 557.35
• CAS Registry Number: 79441-42-2
• SMILES: [C@@H]12OC(O[C@@H]1[C@H](O[C@H]2N3CN(C4=C3NC(=NC4=O)N)C)CO[P](O[P](O)(O)=O)(O)=O)(CCC(O)=O)C
• InChI: 1S/C16H25N5O13P2/c1-16(4-3-8(22)23)32-10-7(5-30-36(28,29)34-35(25,26)27)31-14(11(10)33-16)21-6-20(2)9-12(21)18-15(17)19-13(9)24/h7,10-11,14H,3-6H2,1-2H3,(H,22,23)(H,28,29)(H2,25,26,27)(H3,17,18,19,24)/t7-,10-,11-,14-,16?/m1/s1
• InChIKey: HWPWJGDUFXMMBO-DXXSKVHTSA-N

Properties

• Density: 2.155g/cm³ (Cal.)
• Boiling point: 812.724°C at 760 mmHg (Cal.)
• Flash point: 445.32°C (Cal.)