48N
Summary
| Name: | (2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid |
| Formula: | C17 H24 N6 O14 P2 |
| Formal charge: | 0 |
| Formula weight: | 598.352 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,5R,8R,10S,11E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,8-trihydroxy-10-methyl-9-oxo-2,4,6-trioxa-11-aza-3,5-diphosphatridec-11-en-13-oic acid 3,5-dioxide (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | (2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)/C=N/C(C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C |
| InChI | InChI | 1.03 | InChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h2,5-9,13-14,17,24,28-29H,3-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-2+/t7-,8+,9+,13+,14+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | DLIOKNCFMMUGKN-VGULMVRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N=CC(O)=O)C(=O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | C[CH](N=CC(O)=O)C(=O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](C(=O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)/N=C/C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(=O)C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O)N=CC(=O)O |
