85T
Summary
| Name: | 4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one |
| Formula: | C10 H15 N4 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 492.166 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one |
| OpenEye OEToolkits | 2.0.7 | [[(3~{S},4~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-cyano-3-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=CC(N)=NC2=O)C(C#N)C1O |
| InChI | InChI | 1.03 | InChI=1S/C10H15N4O13P3/c11-3-5-8(15)6(25-9(5)14-2-1-7(12)13-10(14)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-6,8-9,15H,4H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t5-,6+,8-,9+/m0/s1 |
| InChIKey | InChI | 1.03 | DZFZBFCEJVKCLY-JWIUVKOKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2C#N |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H](C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#N |
