X0F
Summary
| Name: | 2-oxo-2-hydroadenosine 5'-(tetrahydrogen triphosphate) |
| Formula: | C10 H16 N5 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 523.18 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-oxo-2-hydroadenosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R})-5-(6-azanyl-2-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)NC(=O)N=C32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C10H16N5O14P3/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 |
| InChIKey | InChI | 1.06 | DJHOBIUAJLDRDQ-UUOKFMHZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=C2N=CN([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=C2N=CN([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C2=NC(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1=NC2=C(NC(=O)N=C2N1C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N |
