MSP
Summary
| Name: | 5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE |
| Formula: | C15 H25 N7 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 479.532 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-(L-methionylsulfamoyl)adenosine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanyl-butanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NS(=O)(=O)OCC3OC(N2C=NC1=C(N)NC=NC12)C(O)C3O)C(N)CCSC |
| SMILES_CANONICAL | CACTVS | 3.341 | CSCC[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N)NC=N[C@H]23 |
| SMILES | CACTVS | 3.341 | CSCC[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)NC=N[CH]23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CSCC[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CSCCC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC3=C(NC=NC32)N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H25N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,13,15,23-24H,2-4,16-17H2,1H3,(H,18,19)(H,21,25)/t7-,8+,10+,11+,13?,15+/m0/s1 |
| InChIKey | InChI | 1.03 | SQDXXTAOGLOMRP-VOLIQSIHSA-N |
