6FK
Summary
| Name: | [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(phenyl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| Formula: | C18 H21 N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 480.369 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(phenyl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H21N6O8P/c1-9(25)23(10-5-3-2-4-6-10)18-20-14-15(21-17(19)22-16(14)27)24(18)13-7-11(26)12(32-13)8-31-33(28,29)30/h2-6,11-13,26H,7-8H2,1H3,(H2,28,29,30)(H3,19,21,22,27)/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | FWJWVOKTDMVYNP-YNEHKIRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N(c1ccccc1)c2nc3C(=O)N=C(N)Nc3n2[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4 |
| SMILES | CACTVS | 3.385 | CC(=O)N(c1ccccc1)c2nc3C(=O)N=C(N)Nc3n2[CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC(=O)N(c1ccccc1)c2nc3c(n2[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)NC(=NC3=O)N |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC(=O)N(c1ccccc1)c2nc3c(n2C4CC(C(O4)COP(=O)(O)O)O)NC(=NC3=O)N |
