7BG
Summary
| Name: | 2-amino-7-benzyl-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-6-oxo-6,9-dihydro-1H-purin-7-ium |
| Formula: | C17 H20 F N5 O7 P |
| Formal charge: | 1 |
| Formula weight: | 456.342 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-7-benzyl-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-6-oxo-6,9-dihydro-1H-purin-7-ium |
| OpenEye OEToolkits | 1.9.2 | [(2R,3R,4S,5R)-5-[2-azanyl-6-oxidanylidene-7-(phenylmethyl)-1H-purin-7-ium-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(OCC1C(C(C(O1)n2c[n+](c3c2N=C(N)NC3=O)Cc4ccccc4)F)O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H19FN5O7P/c18-11-13(24)10(7-29-31(26,27)28)30-16(11)23-8-22(6-9-4-2-1-3-5-9)12-14(23)20-17(19)21-15(12)25/h1-5,8,10-11,13,16,24H,6-7H2,(H4-,19,20,21,25,26,27,28)/p+1/t10-,11+,13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | DTTUAYCVFOVSDP-DDFXLWFNSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)F |
