L8S
Summary
| Name: | 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione |
| Formula: | C10 H15 N4 O14 P3 S |
| Formal charge: | 0 |
| Formula weight: | 540.231 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione |
| OpenEye OEToolkits | 2.0.7 | [[(2~{S},3~{R},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] bis(oxidanyl)phosphinothioyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N2C(Nc1n(cnc1C2=O)C3C(O)C(O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)O3)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H15N4O14P3S/c15-5-3(1-25-29(19,20)27-30(21,22)28-31(23,24)32)26-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H2,12,13,17,18)/t3-,5-,6+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | IAOZVDCRMYYKMQ-BZKDHIKHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)n2cnc3C(=O)NC(=O)Nc23 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)n2cnc3C(=O)NC(=O)Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1[C@H]3[C@@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=O)NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=O)NC2=O |
