PVB
Summary
| Name: | PURVALANOL B |
| Synonyms: | 2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC ACID |
| Formula: | C20 H25 Cl N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 432.904 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}benzoic acid |
| OpenEye OEToolkits | 1.6.1 | 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methyl-butan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1ccc(cc1Cl)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1 |
| SMILES | CACTVS | 3.352 | CC(C)[CH](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | ZKDXRFMOHZVXSG-HNNXBMFYSA-N |
