A1IZ2
Summary
| Name: | (phenylmethyl) (2S)-5-[[N-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate |
| Formula: | C33 H41 N9 O7 |
| Formal charge: | 0 |
| Formula weight: | 675.735 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) (2~{S})-5-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H41N9O7/c34-28-25-29(39-19-38-28)42(20-40-25)30-27(44)26(43)24(49-30)14-8-16-37-32(35)36-15-7-13-23(31(45)47-17-21-9-3-1-4-10-21)41-33(46)48-18-22-11-5-2-6-12-22/h1-6,9-12,19-20,23-24,26-27,30,43-44H,7-8,13-18H2,(H,41,46)(H2,34,38,39)(H3,35,36,37)/t23-,24+,26+,27+,30+/m0/s1 |
| InChIKey | InChI | 1.06 | PJQUMOMSXLCGOK-CCJJPLMQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCCNC(=N)NCCC[C@H](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CCCNC(=N)NCCC[CH](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\NCCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)/NCCC[C@@H](C(=O)OCc4ccccc4)NC(=O)OCc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)C(CCCNC(=N)NCCCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)NC(=O)OCc5ccccc5 |
