RP2
Summary
| Name: | (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide |
| Synonyms: | 8-Bromoadenosine-3',5'-cyclic monophosphorothioate |
| Formula: | C10 H11 Br N5 O5 P S |
| Formal charge: | 0 |
| Formula weight: | 424.168 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide |
| OpenEye OEToolkits | 1.7.0 | (1S,3R,6R,8R,9R)-8-(6-azanyl-8-bromo-purin-9-yl)-3-hydroxy-3-sulfanylidene-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc2nc1c(ncnc1n2C4OC3COP(=S)(OC3C4O)O)N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O)c(Br)nc12 |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n([CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O)c(Br)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=S)(O4)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(c(n2)Br)C3C(C4C(O3)COP(=S)(O4)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H11BrN5O5PS/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,13,14)/t3-,5-,6-,9-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | RBORURQQJIQWBS-KVBUDSETSA-N |
