H4M
Summary
| Name: | 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN |
| Formula: | C31 H45 N6 O16 P |
| Formal charge: | 0 |
| Formula weight: | 788.693 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-{5-O-[(R)-(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol |
| OpenEye OEToolkits | 1.7.6 | 2-[[(2R,3S,4R,5S)-5-[(3S,4S)-5-[4-[(6S,6aR,7R)-3-azanyl-6,7-dimethyl-1-oxidanylidene-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]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 | N1=C(N)NC(C2=C1NC(C3N2CN(C3C)c4ccc(cc4)CC(C(O)C(O)COC5OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C5O)O)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C31H45N6O16P/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/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19?,20+,22+,24-,25+,26+,30-/m0/s1 |
| InChIKey | InChI | 1.03 | GBMIGEWJAPFSQI-UQXKJNEMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1NC2=C(N3CN([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)OC(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]5O)cc4)C(=O)NC(=N2)N |
| SMILES | CACTVS | 3.385 | C[CH]1NC2=C(N3CN([CH](C)[CH]13)c4ccc(C[CH](O)[CH](O)[CH](O)CO[CH]5O[CH](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[CH](O)[CH]5O)cc4)C(=O)NC(=N2)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1[C@@H]2[C@H](N(CN2C3=C(N1)N=C(NC3=O)N)c4ccc(cc4)C[C@@H]([C@@H](C(CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C2C(N(CN2C3=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 |
