[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-(5-Carbamoyl-3,4-Dihydro-2H-Pyridin-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate
[CAS# 31172-31-3]

Identification

• Name: [[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-(5-Carbamoyl-3,4-Dihydro-2H-Pyridin-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate
• Synonyms: 1,4,5,6-Tetrahydronicotinamide adenine dinucleotide; Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 1,4,5,6-tetrahydro-1-β-D- ribofuranosyl-3-pyridinecarboxamide
• Molecular Formula: C₂₁H₃₁N₇O₁₄P₂
• Molecular Weight: 667.46
• CAS Registry Number: 31172-31-3
• SMILES: C1CC(=CN(C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
• InChI: 1S/C21H31N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h4,7-8,10-11,13-16,20-21,29-32H,1-3,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: TXDOUQMFGDSHDX-NNYOXOHSSA-N

Properties

• Density: 2.2±0.1g/cm³ (Cal.)
• Boiling point: 1071.6±75.0°C at 760 mmHg (Cal.)
• Flash point: 601.9±37.1°C (Cal.)