F4M
Summary
| Name: | 1-[4-({(1R)-1-[(6S,7R)-2-amino-5-formyl-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-ribitol |
| Synonyms: | N5-formyl-tetrahydromethanopterin |
| Formula: | C31 H45 N6 O17 P |
| Formal charge: | 0 |
| Formula weight: | 804.693 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[4-({(1R)-1-[(6S,7R)-2-amino-5-formyl-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-ribitol |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-(2-azanyl-5-methanoyl-7-methyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-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(N(C=O)C=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/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/t13-,14?,17+,18-,19-,20-,22?,24+,25-,26-,30+/m1/s1 |
| InChIKey | InChI | 1.03 | RMPHWTMYCVTPKB-DSWDSYRTSA-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]3[C@@H](C)NC4=C(N3C=O)C(=O)N=C(N)N4 |
| 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]3[CH](C)NC4=C(N3C=O)C(=O)N=C(N)N4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1C(N(C2=C(N1)NC(=NC2=O)N)C=O)[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(N(C2=C(N1)NC(=NC2=O)N)C=O)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 |
