E4M
Summary
| Name: | 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 |
| Formula: | C31 H44 N6 O16 P |
| Formal charge: | 1 |
| Formula weight: | 787.685 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 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 |
| OpenEye OEToolkits | 1.6.1 | (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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C4C=5[N+]3=CN(c1ccc(cc1)CC(O)C(O)C(O)COC2OC(C(O)C2O)COP(=O)(OC(C(=O)O)CCC(=O)O)O)C(C)C3C(NC=5N=C(N)N4)C |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@@H]1NC2=C(C(=O)NC(=N2)N)[N+]3=CN([C@H](C)[C@@H]13)c4ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H](CO[P](O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]5O)cc4 |
| SMILES | CACTVS | 3.352 | C[CH]1NC2=C(C(=O)NC(=N2)N)[N+]3=CN([CH](C)[CH]13)c4ccc(C[CH](O)[CH](O)[CH](O)CO[CH]5O[CH](CO[P](O)(=O)O[CH](CCC(O)=O)C(O)=O)[CH](O)[CH]5O)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[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 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1C2C(N(C=[N+]2C3=C(N1)N=C(NC3=O)N)c4ccc(cc4)CC(C(C(COC5C(C(C(O5)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C |
| InChI | InChI | 1.03 | InChI=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 |
| InChIKey | InChI | 1.03 | RANKJVUGLXUXOL-CAFBYHECSA-O |
