JPO
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-(2-azanylethanoyl)sulfamate |
| Formula: | C12 H16 Cl N7 O7 S |
| Formal charge: | 0 |
| Formula weight: | 437.816 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-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(2-azanylethanoyl)sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H16ClN7O7S/c13-12-17-9(15)6-10(18-12)20(3-16-6)11-8(23)7(22)4(27-11)2-26-28(24,25)19-5(21)1-14/h3-4,7-8,11,22-23H,1-2,14H2,(H,19,21)(H2,15,17,18)/t4-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | GSOIQTQOUNQJFI-TZQXKBMNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23 |
| SMILES | CACTVS | 3.385 | NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(Cl)nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CN)O)O)Cl)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(nc(nc2n1C3C(C(C(O3)COS(=O)(=O)NC(=O)CN)O)O)Cl)N |
