ZP1
Summary
| Name: | (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid |
| Formula: | C18 H31 N4 O13 P3 S |
| Formal charge: | 0 |
| Formula weight: | 636.444 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H31N4O13P3S/c1-4-33-36(26,27)18(25,7-5-15(23)24)17-22(10-13-9-20-12(3)21-16(13)19)11(2)14(39-17)6-8-34-38(31,32)35-37(28,29)30/h9,17,25H,4-8,10H2,1-3H3,(H,23,24)(H,26,27)(H,31,32)(H2,19,20,21)(H2,28,29,30)/t17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | XUQXUYTXDQCESE-MSOLQXFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO[P](O)(=O)[C@@](O)(CCC(O)=O)[C@H]1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCO[P](O)(=O)[C](O)(CCC(O)=O)[CH]1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOP(=O)([C@@](CCC(=O)O)([C@@H]1N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOP(=O)(C(CCC(=O)O)(C1N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O)O |
