ZEV
Summary
| Name: | (2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanyl)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione |
| Formula: | C20 H20 F2 N10 O9 P2 S2 |
| Formal charge: | -2 |
| Formula weight: | 708.509 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanylidene)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-bis(olate) |
| OpenEye OEToolkits | 2.0.7 | 9-[(1~{S},3~{R},6~{R},8~{R},9~{S},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanidyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-2-azanyl-1~{H}-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC1=Nc2c(ncn2C2OC3COP([O-])(=S)OC4C(F)C(OC4COP([O-])(=S)OC2C3F)n2cnc3c(N)ncnc32)C(=O)N1 |
| InChI | InChI | 1.03 | InChI=1S/C20H22F2N10O9P2S2/c21-8-6-1-36-42(34,44)40-12-7(39-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)2-37-43(35,45)41-13(8)19(38-6)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,44)(H,35,45)(H2,23,25,26)(H3,24,29,30,33)/p-2/t6-,7-,8-,9+,12-,13-,18-,19-,42-,43-/m1/s1 |
| InChIKey | InChI | 1.03 | YSUIQYOGTINQIN-CLMXYZJCSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@@]([O-])(=S)O[C@H]5[C@H](F)[C@@H](O[C@@H]5CO[P@@]([O-])(=S)O[C@@H]3[C@@H]4F)n6cnc7c(N)ncnc67 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P]([O-])(=S)O[CH]5[CH](F)[CH](O[CH]5CO[P]([O-])(=S)O[CH]3[CH]4F)n6cnc7c(N)ncnc67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@H]4[C@H](O3)CO[P@@](=S)(O[C@@H]5[C@@H]([C@@H](CO[P@@](=S)(O4)[O-])O[C@H]5n6cnc7c6N=C(NC7=O)N)F)[O-])F)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=S)(OC5C(C(COP(=S)(O4)[O-])OC5n6cnc7c6N=C(NC7=O)N)F)[O-])F)N |
