FAO
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(4aS,10aR)-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate |
| Formula: | C27 H37 N9 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 789.582 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(4aS,10aR)-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [[(2R,3S,4S)-5-[(4aS,10S,10aR)-7,8-dimethyl-2,4-dioxo-1,4a,5,10a-tetrahydrobenzo[g]pteridin-10-yl]-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2NC(=O)NC3N(c1cc(c(cc1NC23)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc2N[C@H]3[C@H](NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C |
| SMILES | CACTVS | 3.341 | Cc1cc2N[CH]3[CH](NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc2c(cc1C)[N@@]([C@@H]3[C@H](N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc2c(cc1C)N(C3C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H37N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,18-21,24,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,18-,19-,20+,21+,24+,26+/m0/s1 |
| InChIKey | InChI | 1.03 | VSWYNLHGQAGAHX-AWYOOINRSA-N |
