84T
Summary
| Name: | [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-N-[(2S,3R)-4-methyl-2,3-bis(oxidanyl)pentanoyl]phosphonamidic acid |
| Formula: | C16 H25 N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 460.379 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]phosphoramidate (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-N-[(2S,3R)-4-methyl-2,3-bis(oxidanyl)pentanoyl]phosphonamidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3)C(O)C(O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C16H25N6O8P/c1-7(2)11(24)12(25)15(26)21-31(27,28)29-4-8-3-9(23)16(30-8)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,16,23-25H,3-4H2,1-2H3,(H2,17,18,19)(H2,21,26,27,28)/t8-,9-,11+,12-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | KHSKVNAFZAVNFC-UVIICUSPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](O)[C@H](O)C(=O)N[P](O)(=O)OC[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](O)[CH](O)C(=O)N[P](O)(=O)OC[CH]1C[CH](O)[CH](O1)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)[C@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H]1C[C@@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)C(C(C(=O)NP(=O)(O)OCC1CC(C(O1)n2cnc3c2ncnc3N)O)O)O |
