QPY
Summary
| Name: | benzyl (2S)-2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)pyrrolidine-1-carboxylate |
| Formula: | C24 H25 N9 O5 |
| Formal charge: | 0 |
| Formula weight: | 519.513 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl (2S)-2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)pyrrolidine-1-carboxylate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) (2~{S})-2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl]pyrrolidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(c1ccccc1)OC(N5C(C=4NC(=O)C(O)=C(C(=O)NCCn3cnc2c(ncnc23)N)N=4)CCC5)=O |
| InChI | InChI | 1.03 | InChI=1S/C24H25N9O5/c25-19-17-21(28-12-27-19)32(13-29-17)10-8-26-22(35)16-18(34)23(36)31-20(30-16)15-7-4-9-33(15)24(37)38-11-14-5-2-1-3-6-14/h1-3,5-6,12-13,15,34H,4,7-11H2,(H,26,35)(H2,25,27,28)(H,30,31,36)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | GEKIERMMQOYZBF-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)[C@@H]4CCCN4C(=O)OCc5ccccc5)cnc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)[CH]4CCCN4C(=O)OCc5ccccc5)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N2CCC[C@H]2C3=NC(=C(C(=O)N3)O)C(=O)NCCn4cnc5c4ncnc5N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N2CCCC2C3=NC(=C(C(=O)N3)O)C(=O)NCCn4cnc5c4ncnc5N |
