A1IVB
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-butylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
| Formula: | C14 H22 N5 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 435.393 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-butylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H22N5O7PS/c1-2-3-4-28-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(26-13)5-25-27(22,23)24/h6-7,9-10,13,20-21H,2-5H2,1H3,(H2,15,16,17)(H2,22,23,24)/t7-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.06 | VFLYSLPYKLFYSL-QYVSTXNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | CCCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCSc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCSc1nc2c(ncnc2n1C3C(C(C(O3)COP(=O)(O)O)O)O)N |
