VPD
Summary
| Name: | 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| Synonyms: | OP-0105244 |
| Formula: | C19 H29 Cl N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 537.888 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-1-methoxy-3-oxidanyl-propan-2-yl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CO)(OCC1C(C(C(O1)n4c2c(c(nc(Cl)n2)NC3CCCC3)cn4)O)O)(COC)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H29ClN5O9P/c1-32-9-19(8-26,35(29,30)31)33-7-12-13(27)14(28)17(34-12)25-16-11(6-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h6,10,12-14,17,26-28H,2-5,7-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | BQCRMLSBGAKPFW-RTPDKIPNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@](CO)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ncc3c(NC4CCCC4)nc(Cl)nc23)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | COC[C](CO)(OC[CH]1O[CH]([CH](O)[CH]1O)n2ncc3c(NC4CCCC4)nc(Cl)nc23)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC[C@](CO)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(cn2)c(nc(n3)Cl)NC4CCCC4)O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COCC(CO)(OCC1C(C(C(O1)n2c3c(cn2)c(nc(n3)Cl)NC4CCCC4)O)O)P(=O)(O)O |
