D51
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate |
| Formula: | C37 H48 N10 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 934.783 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C4NC(=O)NC5N(c1cc(c(cc1N3C(N)(C)CC(c2ccccc2)C345)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O |
| InChI | InChI | 1.03 | InChI=1S/C37H48N10O15P2/c1-17-9-21-22(10-18(17)2)47-36(3,39)11-20(19-7-5-4-6-8-19)37(47)33(43-35(54)44-34(37)53)45(21)12-23(48)27(50)24(49)13-59-63(55,56)62-64(57,58)60-14-25-28(51)29(52)32(61-25)46-16-42-26-30(38)40-15-41-31(26)46/h4-10,15-16,20,23-25,27-29,32-33,48-52H,11-14,39H2,1-3H3,(H,55,56)(H,57,58)(H2,38,40,41)(H2,43,44,53,54)/t20-,23-,24+,25+,27-,28+,29+,32+,33-,36+,37-/m0/s1 |
| InChIKey | InChI | 1.03 | RMTTXOYQSVKKLC-TYNASPPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H]6NC(=O)NC(=O)[C@]67[C@@H](C[C@](C)(N)N7c2cc1C)c8ccccc8 |
| SMILES | CACTVS | 3.385 | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH]6NC(=O)NC(=O)[C]67[CH](C[C](C)(N)N7c2cc1C)c8ccccc8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc2c(cc1C)N3[C@@](CC([C@@]34[C@H](N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4=O)c8ccccc8)(C)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc2c(cc1C)N3C(CC(C34C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4=O)c8ccccc8)(C)N |
