E4M

1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-O-{5-O-[(S)-{[(1S)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol



Chemical Component Summary

Name1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-O-{5-O-[(S)-{[(1S)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol
Identifiers(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[(6S,6aR,7R)-3-azanyl-6,7-dimethyl-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxypentanedioic acid
FormulaC31 H44 N6 O16 P
Molecular Weight787.685
TypeNON-POLYMER
Isomeric SMILESC[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)N=C(NC3=O)N)c4ccc(cc4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)CO[P@](=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C
InChIInChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p+1/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1
InChIKeyRANKJVUGLXUXOL-CAFBYHECSA-O

Chemical Details

Formal Charge1
Atom Count98
Chiral Atom Count11
Bond Count102
Aromatic Bond Count6

Related Resource References

Resource NameReference
PubChem 135398703, 5280668, 440298
ChEBI CHEBI:17975