1-(4-{(1R)-1-[(6S,7S)-2-Amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol
[CAS# 92481-94-2]

Identification

• Name: 1-(4-{(1R)-1-[(6S,7S)-2-Amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol
• Synonyms: (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-Amino-7-Methyl-4-Oxo-5,6,7,8-Tetrahydro-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-[[(
• Molecular Formula: C₃₀H₄₅N₆O₁₆P
• Molecular Weight: 776.69
• CAS Registry Number: 92481-94-2
• 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](C1NC2=C(N[C@H]1C)NC(=NC2=O)N)C)C=C3)[C@@H]4O)CO[P](O[C@@H](CCC(O)=O)C(O)=O)(O)=O
• InChI: 1S/C30H45N6O16P/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/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,
• InChIKey: SCBIBGUJSMHIAI-FDLOOEGASA-N

Properties

• Density: 1.797g/cm³ (Cal.)
• Boiling point: 1166.926°C at 760 mmHg (Cal.)
• Flash point: 659.533°C (Cal.)

References

• (1): David E. Graham and Robert H. White. Elucidation of methanogenic coenzyme biosyntheses: from spectroscopy to genomics, Nat. Prod. Rep., 2002, 19, 133.