6U4
Summary
| Name: | [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Synonyms: | 2-oxo-dATP |
| Formula: | C10 H16 N5 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 507.181 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | [[(2~{R},3~{S},5~{R})-5-(6-azanyl-2-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 |
| InChIKey | InChI | 1.03 | UOACBPRDWRDEHJ-KVQBGUIXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C2=NC(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=C2N=CN([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C2=NC(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
