SP1
Summary
| Name: | 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL |
| Synonyms: | SP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE |
| Formula: | C10 H12 N5 O5 P S |
| Formal charge: | 0 |
| Formula weight: | 345.272 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide |
| OpenEye OEToolkits | 1.5.0 | (1R,4S,6S,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-sulfanylidene-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-7-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | S=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=S)O[C@H]4[C@H]3O |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=S)(O4)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=S)(O4)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | SMPNJFHAPJOHPP-LHKKBNDGSA-N |
