Obsolete: 0SP
Summary
| Name: | 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate) |
| Formula: | C16 H26 N5 O6 P S2 |
| Formal charge: | 0 |
| Formula weight: | 479.511 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-[6-(3-propyldisulfanylpropylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCCSSCCC)CC3O |
| InChI | InChI | 1.02b | InChI=1/C16H26N5O6PS2/c1-2-5-29-30-6-3-4-17-15-14-16(19-9-18-15)21(10-20-14)13-7-11(22)12(27-13)8-26-28(23,24)25/h9-13,22H,2-8H2,1H3,(H,17,18,19)(H2,23,24,25)/t11-,12+,13+/m0/s1/f/h17,23-24H |
| InChIKey | InChI | 1.02b | NGHHQXIMUJEXSI-ZHKZWPBFDM |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCSSCCCNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.341 | CCCSSCCCNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCSSCCCNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCSSCCCNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O |
