WNU
Summary
| Name: | 2-(~2~H_2_)amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2-hydroxy-7-(~2~H)hydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl](~2~H)-1,9-dihydro-6H-purin-6-one |
| Formula: | C16 H15 Cl N5 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 487.811 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one |
| OpenEye OEToolkits | 2.0.7 | 9-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-oxidanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-8-(4-chlorophenyl)sulfanyl-1~{H}-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)Sc1nc2c(N=C(N)NC2=O)n1C1OC2COP(=O)(O)OC2C1O |
| InChI | InChI | 1.06 | InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1 |
| InChIKey | InChI | 1.06 | ZDJHIEHUVPCEDK-IDTAVKCVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O)c(Sc5ccc(Cl)cc5)nc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n([CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O)c(Sc5ccc(Cl)cc5)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Sc2nc3c(n2[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O)N=C(NC3=O)N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Sc2nc3c(n2C4C(C5C(O4)COP(=O)(O5)O)O)N=C(NC3=O)N)Cl |
