OJC
Summary
| Name: | (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione |
| Formula: | C15 H21 N5 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 541.3 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione |
| OpenEye OEToolkits | 2.0.7 | (1~{S},3~{S},4~{R},5~{R},7~{R},15~{R},16~{S},17~{R})-5-(6-aminopurin-9-yl)-10,12-bis(oxidanyl)-10,12-bis(oxidanylidene)-2,6,9,11,13,18-hexaoxa-10$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{3,7}]octadecane-4,16,17-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OP(=O)(O)OCC3OC(OC2C1O)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C15H21N5O13P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)11-6(30-14)2-29-35(26,27)33-34(24,25)28-1-5-8(21)9(22)15(31-5)32-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | NDSLKXAJVDJCEG-ZQSHOCFMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H](O[C@H]4[C@H]3O)[C@H](O)[C@@H]5O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH](O[CH]4[CH]3O)[CH](O)[CH]5O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)O4)O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OP(=O)(OCC5C(C(C(O5)O4)O)O)O)O)O)N |
