P5A
Summary
| Name: | '5'-O-(N-(L-PROLYL)-SULFAMOYL)ADENOSINE |
| Formula: | C15 H21 N7 O7 S |
| Formal charge: | 0 |
| Formula weight: | 443.435 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-(L-prolylsulfamoyl)adenosine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2S)-pyrrolidin-2-yl]carbonylsulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C4NCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)[C@@H]4CCCN4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)[CH]4CCCN4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@@H]4CCCN4)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C4CCCN4)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8+,10+,11+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | LKVJEMXWEODCAY-JVEUSOJLSA-N |
