ECJ
Summary
| Name: | (5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate |
| Formula: | C10 H13 N5 O16 P4 |
| Formal charge: | 0 |
| Formula weight: | 583.129 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate |
| OpenEye OEToolkits | 2.0.6 | [(5~{R})-5-(6-aminopurin-9-yl)-4-oxidanylidene-3-[oxidanyl(phosphonooxy)phosphoryl]oxy-furan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C1=C(OP(O)(=O)OP(O)(O)=O)C(C(O1)n3cnc2c3ncnc2N)=O)OP(OP(O)(=O)O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H13N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-3,10H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | CDOGMROMDFBAJR-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3OC(=C(O[P](O)(=O)O[P](O)(O)=O)C3=O)CO[P](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3OC(=C(O[P](O)(=O)O[P](O)(O)=O)C3=O)CO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)[C@H]3C(=O)C(=C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)C3C(=O)C(=C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)N |
