1OR
Summary
| Name: | (2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide |
| Formula: | C16 H24 N5 O6 P |
| Formal charge: | 0 |
| Formula weight: | 413.365 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide |
| OpenEye OEToolkits | 1.7.6 | (4aR,6R,7R,7aS)-6-[6-(dipropylamino)purin-9-yl]-2-oxidanyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P3(OCC4OC(n1c2ncnc(N(CCC)CCC)c2nc1)C(O)C4O3)O |
| InChI | InChI | 1.03 | InChI=1S/C16H24N5O6P/c1-3-5-20(6-4-2)14-11-15(18-8-17-14)21(9-19-11)16-12(22)13-10(26-16)7-25-28(23,24)27-13/h8-10,12-13,16,22H,3-7H2,1-2H3,(H,23,24)/t10-,12-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | QNRWJSITNIAJDB-XNIJJKJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCN(CCC)c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O |
| SMILES | CACTVS | 3.370 | CCCN(CCC)c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCN(CCC)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCN(CCC)c1c2c(ncn1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O |
