YAD
Summary
| Name: | (phenylmethyl) (2~{S})-2-[5-oxidanyl-6-oxidanylidene-4-(2-pyridin-4-ylethylcarbamoyl)-1~{H}-pyrimidin-2-yl]pyrrolidine-1-carboxylate |
| Formula: | C24 H25 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 463.486 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) (2~{S})-2-[5-oxidanyl-6-oxidanylidene-4-(2-pyridin-4-ylethylcarbamoyl)-1~{H}-pyrimidin-2-yl]pyrrolidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H25N5O5/c30-20-19(22(31)26-13-10-16-8-11-25-12-9-16)27-21(28-23(20)32)18-7-4-14-29(18)24(33)34-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,18,30H,4,7,10,13-15H2,(H,26,31)(H,27,28,32)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | PLCSROHBVUGSBJ-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccncc4 |
| SMILES | CACTVS | 3.385 | OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N2CCC[C@H]2C3=NC(=C(C(=O)N3)O)C(=O)NCCc4ccncc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N2CCCC2C3=NC(=C(C(=O)N3)O)C(=O)NCCc4ccncc4 |
