E1X
Summary
| Name: | PHOSPHORIC ACID MONO-[5-(1-ETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]ESTER |
| Synonyms: | N1-ETHYL-2'-DEOXYXANTHOSINE 5'-MONOPHOSPHATE |
| Formula: | C12 H17 N4 O8 P |
| Formal charge: | 0 |
| Formula weight: | 376.259 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-1-ethylxanthosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(1-ethyl-2,6-dioxo-3H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3Nc1c(ncn1C2OC(C(O)C2)COP(=O)(O)O)C(=O)N3CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCN1C(=O)Nc2n(cnc2C1=O)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.341 | CCN1C(=O)Nc2n(cnc2C1=O)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCN1C(=O)c2c(n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)NC1=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCN1C(=O)c2c(n(cn2)C3CC(C(O3)COP(=O)(O)O)O)NC1=O |
| InChI | InChI | 1.03 | InChI=1S/C12H17N4O8P/c1-2-15-11(18)9-10(14-12(15)19)16(5-13-9)8-3-6(17)7(24-8)4-23-25(20,21)22/h5-8,17H,2-4H2,1H3,(H,14,19)(H2,20,21,22)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | VFHMPVNUUSNVNO-XLPZGREQSA-N |
