37P
Summary
| Name: | 5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine |
| Formula: | C27 H27 N7 O10 S |
| Formal charge: | 0 |
| Formula weight: | 641.609 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[5-(7-oxidanyl-3-oxidanylidene-phenoxazin-2-yl)pentanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C5Oc6cc(O)ccc6N=C5C=C1CCCCC(=O)NS(=O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
| InChI | InChI | 1.03 | InChI=1S/C27H27N7O10S/c28-25-22-26(30-11-29-25)34(12-31-22)27-24(39)23(38)20(44-27)10-42-45(40,41)33-21(37)4-2-1-3-13-7-16-19(9-17(13)36)43-18-8-14(35)5-6-15(18)32-16/h5-9,11-12,20,23-24,27,35,38-39H,1-4,10H2,(H,33,37)(H2,28,29,30)/t20-,23-,24-,27+/m1/s1 |
| InChIKey | InChI | 1.03 | INHRVYHMUNZSSB-PKDYZCKRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCCC4=CC5=Nc6ccc(O)cc6OC5=CC4=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCCC4=CC5=Nc6ccc(O)cc6OC5=CC4=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1O)OC3=CC(=O)C(=CC3=N2)CCCCC(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@H](O4)n5cnc6c5ncnc6N)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1O)OC3=CC(=O)C(=CC3=N2)CCCCC(=O)NS(=O)(=O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O |
