U89
Summary
| Name: | N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID |
| Formula: | C27 H38 N7 O12 P S |
| Formal charge: | 0 |
| Formula weight: | 715.669 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(4-{[3-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)propyl](12,12-dihydroxy-12-oxido-5-oxo-11-oxa-3-thia-6-aza-12-phosphadodecan-1-oyl)amino}phenyl)carbonyl]-L-glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propyl-[2-[2-oxo-2-(4-phosphonooxybutylamino)ethyl]sulfanylethanoyl]amino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(=C(N=C(N)N1)N)CCCN(c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2)C(=O)CSCC(=O)NCCCCOP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCCO[P](O)(O)=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N |
| SMILES | CACTVS | 3.341 | NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCCO[P](O)(O)=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CCCC2=C(N=C(NC2=O)N)N)C(=O)CSCC(=O)NCCCCOP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CCCC2=C(N=C(NC2=O)N)N)C(=O)CSCC(=O)NCCCCOP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H38N7O12PS/c28-23-18(25(40)33-27(29)32-23)4-3-12-34(21(36)15-48-14-20(35)30-11-1-2-13-46-47(43,44)45)17-7-5-16(6-8-17)24(39)31-19(26(41)42)9-10-22(37)38/h5-8,19H,1-4,9-15H2,(H,30,35)(H,31,39)(H,37,38)(H,41,42)(H2,43,44,45)(H5,28,29,32,33,40)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | WIBNWPBCQGWSJV-IBGZPJMESA-N |
