VPG
Summary
| Name: | 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| Formula: | C18 H20 Cl2 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 520.26 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(c(cccc1)CNc2c3c(nc(n2)Cl)n(nc3)C4C(C(C(COCP(=O)(O)O)O4)O)O)Cl |
| InChI | InChI | 1.03 | InChI=1S/C18H20Cl2N5O7P/c19-11-4-2-1-3-9(11)5-21-15-10-6-22-25(16(10)24-18(20)23-15)17-14(27)13(26)12(32-17)7-31-8-33(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | VAGWGCSOWAKFTM-VMUDFCTBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC[P](O)(O)=O)n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc23 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1COC[P](O)(O)=O)n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CNc2c3cnn(c3nc(n2)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)COCP(=O)(O)O)O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CNc2c3cnn(c3nc(n2)Cl)C4C(C(C(O4)COCP(=O)(O)O)O)O)Cl |
