1-(4-{[1-(2-Amino-5,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)ethyl]amino}phenyl)-1-deoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol
[CAS# 92481-97-5]

Identification

• Name: 1-(4-{[1-(2-Amino-5,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)ethyl]amino}phenyl)-1-deoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol
• Synonyms: (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-Amino-5,7-Dimethyl-4-Oxo-1,6,7,8-Tetrahydropteridin-6-Yl]Ethyl]Amino]Phenyl]-2,3,4-Trihydroxy-Pentoxy]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxypentanedioic Acid; (2S)-2-
• Molecular Formula: C₃₁H₄₇N₆O₁₆P
• Molecular Weight: 790.72
• CAS Registry Number: 92481-97-5
• SMILES: [C@H]1(N(C2=C(N[C@H]1C)NC(=NC2=O)N)C)[C@H](NC4=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@@H]([C@@H](O)[C@H]3O)CO[P](O[C@@H](CCC(O)=O)C(O)=O)(O)=O)C=C4)C
• InChI: 1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,
• InChIKey: SWBKYDXMQNCIAW-ZQPYBXQSSA-N

Properties

• Density: 1.744g/cm³ (Cal.)
• Boiling point: 1148.102°C at 760 mmHg (Cal.)
• Flash point: 648.149°C (Cal.)