O5W
Summary
| Name: | [(3~{S},5~{R})-5-(6-azanyl-1-methyl-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate |
| Synonyms: | [(1~{R},3~{R})-1-(6-azanyl-1-methyl-purin-9-yl)-1-oxidanyl-5-phosphonooxy-pentan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C21 H28 N7 O13 P2 |
| Formal charge: | -1 |
| Formula weight: | 648.434 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},3~{S},5~{R})-5-(6-azanyl-1-methyl-purin-1-ium-9-yl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]oxolan-3-yl]oxy-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H27N7O13P2/c1-10-5-27(21(31)25-20(10)30)15-3-11(29)13(39-15)6-38-43(35,36)41-12-4-16(40-14(12)7-37-42(32,33)34)28-9-23-17-18(22)26(2)8-24-19(17)28/h5,8-9,11-16,22,29H,3-4,6-7H2,1-2H3,(H2,25,30,31,32,33,34)/q-2/p+1/t11-,12-,13+,14+,15+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | AESRSXSUEFZXFW-KPRKPIBOSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P-](=O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO[P-](O)(=O)=O)n4cnc5c(N)[n+](C)cnc45)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH](O)[CH](CO[P-](=O)(=O)O[CH]3C[CH](O[CH]3CO[P-](O)(=O)=O)n4cnc5c(N)[n+](C)cnc45)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P-](=O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO[P-](=O)(=O)O)n4cnc5c4nc[n+](c5N)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P-](=O)(=O)OC3CC(OC3CO[P-](=O)(=O)O)n4cnc5c4nc[n+](c5N)C)O |
