I2C
Summary
| Name: | 5'-O-[(S)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxoethyl)pyridin-4-yl]oxy}phosphoryl]guanosine |
| Formula: | C19 H23 N6 O10 P |
| Formal charge: | 0 |
| Formula weight: | 526.394 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(S)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxoethyl)pyridin-4-yl]oxy}phosphoryl]guanosine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [2-hydroxy-3,5-dimethyl-6-(2-oxoethyl)pyridin-4-yl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=CCc4nc(O)c(c(OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O)c4C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1c(O)nc(CC=O)c(C)c1O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N |
| SMILES | CACTVS | 3.341 | Cc1c(O)nc(CC=O)c(C)c1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(nc(c(c1O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)C)O)CC=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(nc(c(c1OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)C)O)CC=O |
| InChI | InChI | 1.03 | InChI=1S/C19H23N6O10P/c1-7-9(3-4-26)22-16(29)8(2)14(7)35-36(31,32)33-5-10-12(27)13(28)18(34-10)25-6-21-11-15(25)23-19(20)24-17(11)30/h4,6,10,12-13,18,27-28H,3,5H2,1-2H3,(H,22,29)(H,31,32)(H3,20,23,24,30)/t10-,12-,13-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | FVDPDULUWMBTHF-IPKTUIKJSA-N |
