T0P
Summary
| Name: | [(2~{R},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-7-phenacyl-1~{H}-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| Formula: | C18 H20 F N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 484.352 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-7-phenacyl-1~{H}-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H20FN5O8P/c19-12-14(26)11(7-31-33(28,29)30)32-17(12)24-8-23(6-10(25)9-4-2-1-3-5-9)13-15(24)21-18(20)22-16(13)27/h1-5,8,11-12,14,17,26H,6-7H2,(H2,28,29,30)(H3,20,21,22,27)/t11-,12+,14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | RRUAIQFWCYLDFU-DMVWFOPNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F)C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4F)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(=O)CN2C=[N](C3=C2C(=O)NC(=N3)N)[C@H]4[C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(=O)CN2C=[N](C3=C2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)F |
