A1IZZ
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)-propyl-amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
| Formula: | C21 H28 Cl N5 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 591.876 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)-propyl-amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H28ClN5O9P2/c1-2-8-26(9-13-6-4-3-5-7-13)18-15-19(25-21(22)24-18)27(11-23-15)20-17(29)16(28)14(36-20)10-35-38(33,34)12-37(30,31)32/h3-7,11,14,16-17,20,28-29H,2,8-10,12H2,1H3,(H,33,34)(H2,30,31,32)/t14-,16-,17-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | YGTUYBSXPYTNNM-WVSUBDOOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[C@@H]4O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]4O |
| SMILES | CACTVS | 3.385 | CCCN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[CH]4O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O |
