N4M
Summary
| Name: | 1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-{5-O-[(R)-{[(1R)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-xylitol |
| Synonyms: | Tetrahydromethanopterin |
| Formula: | C30 H45 N6 O16 P |
| Formal charge: | 0 |
| Formula weight: | 776.683 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-{5-O-[(R)-{[(1R)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-xylitol |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[[(2R,3S,4R,5S)-5-[(2R,3R,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-azanyl-7-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-tris(oxidanyl)pentoxy]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxypentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2N=C(N)NC=1NC(C)C(NC=12)C(Nc3ccc(cc3)CC(O)C(O)C(O)COC4OC(C(O)C4O)COP(=O)(OC(C(=O)O)CCC(=O)O)O)C |
| InChI | InChI | 1.03 | 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,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18-,19-,21+,23-,24-,25-,29+/m1/s1 |
| InChIKey | InChI | 1.03 | SCBIBGUJSMHIAI-FQVOATFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](Nc1ccc(C[C@H](O)[C@@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P](O)(=O)O[C@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)[C@@H]3NC4=C(N[C@H]3C)NC(=NC4=O)N |
| SMILES | CACTVS | 3.370 | C[CH](Nc1ccc(C[CH](O)[CH](O)[CH](O)CO[CH]2O[CH](CO[P](O)(=O)O[CH](CCC(O)=O)C(O)=O)[CH](O)[CH]2O)cc1)[CH]3NC4=C(N[CH]3C)NC(=NC4=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1[C@@H](NC2=C(N1)NC(=NC2=O)N)[C@@H](C)Nc3ccc(cc3)C[C@@H]([C@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@H](CCC(=O)O)C(=O)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(NC2=C(N1)NC(=NC2=O)N)C(C)Nc3ccc(cc3)CC(C(C(COC4C(C(C(O4)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O |
