(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-(2-Amino-7-Methyl-4-Oxo-1H-Pteridin-6-Yl)Ethyl]Amino]Phenyl]-2,3,4-Trihydroxypentoxy]-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxypentanedioic Acid
[CAS# 79484-89-2]

Identification

• Name: (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-(2-Amino-7-Methyl-4-Oxo-1H-Pteridin-6-Yl)Ethyl]Amino]Phenyl]-2,3,4-Trihydroxypentoxy]-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxypentanedioic Acid
• Synonyms: (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-(2-Amino-7-Methyl-4-Oxo-1H-Pteridin-6-Yl)Ethyl]Amino]Phenyl]-2,3,4-Trihydroxy-Pentoxy]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxypentanedioic Acid; (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-(2-Amino-7-Methyl-4-Oxo-1H-Pteridin-6-Yl)Ethyl]Amino]Phenyl]-2,3,4-Trihydroxypentoxy]-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxypentanedioic Acid; (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-(2-Amino-4-Keto-7-Methyl-1H-Pteridin-6-Yl)Ethyl]Amino]Phenyl]-2,3,4-Trihydroxy-Pentoxy]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxyglutaric Acid
• Molecular Formula: C₃₀H₄₁N₆O₁₆P
• Molecular Weight: 772.66
• CAS Registry Number: 79484-89-2
• SMILES: [C@@H]4(O)[C@H](O[C@H](OC[C@@H](O)[C@@H](O)[C@@H](O)CC3=CC=C(N[C@@H](C2=C(N=C1NC(=NC(=O)C1=N2)N)C)C)C=C3)[C@@H]4O)CO[P](O[C@@H](CCC(O)=O)C(O)=O)(O)=O
• InChI: 1S/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1
• InChIKey: ZHAHWVAVMXKKOA-NKRFXTRVSA-N

Properties

• Density: 1.788g/cm³ (Cal.)
• Boiling point: 1159.591°C at 760 mmHg (Cal.)
• Flash point: 655.097°C (Cal.)