(2S)-6-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Amino]-2-[[2-(Benzoylamino)Acetyl]Amino]Hexanoic Acid
[CAS# 113527-46-1]

Identification

• Name: (2S)-6-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Amino]-2-[[2-(Benzoylamino)Acetyl]Amino]Hexanoic Acid
• Synonyms: (2S)-6-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Amino]-2-[[2-(Benzoylamino)Acetyl]Amino]Hexanoic Acid; (2S)-6-[[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Amino]-2-[[1-Oxo-2-[(Oxo-Phenylmethyl)Amino]Ethyl]Amino]Hexanoic Acid; (2S)-6-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl]Amino]-2-[2-(Phenylcarbonylamino)Ethanoylamino]Hexanoic Acid
• Molecular Formula: C₂₅H₃₃N₈O₁₀P
• Molecular Weight: 636.56
• CAS Registry Number: 113527-46-1
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](=O)(O)NCCCC[C@H](NC(=O)CNC(=O)C2=CC=CC=C2)C(=O)O)[N]3C4=C(N=C3)C(=NC=N4)N
• InChI: 1S/C25H33N8O10P/c26-21-18-22(29-12-28-21)33(13-30-18)24-20(36)19(35)16(43-24)11-42-44(40,41)31-9-5-4-8-15(25(38)39)32-17(34)10-27-23(37)14-6-2-1-3-7-14/h1-3,6-7,12-13,15-16,19-20,24,35-36H,4-5,8-11H2,(H,27,37)(H,32,34)(H,38,39)(H2,26,28,29)(H2,31,40,41)/t15-,16+,19+,20+,24+/m0/s1
• InChIKey: JCLDMRPCRYNGDI-GBGRJFDSSA-N

Properties

• Density: 1.732g/cm³ (Cal.)