3-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-3,4-Dihydroxyoxolan-2-Yl]-3-Formyl-4H-Pyridin-4-Yl]-2-Oxopropanoic Acid
[CAS# 110241-41-3]

Identification

• Name: 3-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-3,4-Dihydroxyoxolan-2-Yl]-3-Formyl-4H-Pyridin-4-Yl]-2-Oxopropanoic Acid
• Synonyms: 3-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]-3-Formyl-4H-Pyridin-4-Yl]-2-Oxo-Propanoic Acid; 3-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]-3-Formyl-4H-Pyridin-4-Yl]-2-Oxopropanoic Acid; 3-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]-3-Formyl-4H-Pyridin-4-Yl]-2-Keto-Propionic Acid
• Molecular Formula: C₂₄H₃₀N₆O₁₇P₂
• Molecular Weight: 736.48
• CAS Registry Number: 110241-41-3
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](OC[C@H]3O[C@@H](N2C=C(C(C=C2)CC(=O)C(=O)O)C=O)[C@H](O)[C@@H]3O)(=O)O)(=O)O)[N]4C5=C(N=C4)C(=NC=N5)N
• InChI: 1S/C24H30N6O17P2/c25-20-15-21(27-8-26-20)30(9-28-15)23-19(36)17(34)14(46-23)7-44-49(41,42)47-48(39,40)43-6-13-16(33)18(35)22(45-13)29-2-1-10(11(4-29)5-31)3-12(32)24(37)38/h1-2,4-5,8-10,13-14,16-19,22-23,33-36H,3,6-7H2,(H,37,38)(H,39,40)(H,41,42)(H2,25,26,27)/t10?,13-,14-,16-,17-,18-,19-,22-,23-/m1/s1
• InChIKey: KMUXHEHGGAHXNF-HXMAPSATSA-N

Properties

• Density: 2.115g/cm³ (Cal.)
• Boiling point: 1092.962°C at 760 mmHg (Cal.)
• Flash point: 614.802°C (Cal.)