XGL
Summary
| Name: | [(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE |
| Formula: | C12 H16 N5 O6 P |
| Formal charge: | 0 |
| Formula weight: | 357.259 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(1S,4R,6R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-hydroxy-1-cyclohex-2-enyl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC3C=CC(n1c2N=C(NC(=O)c2nc1)N)CC3O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=O)C=C3 |
| SMILES | CACTVS | 3.341 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1[C@@H]3C[C@H]([C@@H](C=C3)COP(=O)(O)O)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1C3CC(C(C=C3)COP(=O)(O)O)O)N=C(NC2=O)N |
| InChI | InChI | 1.03 | InChI=1S/C12H16N5O6P/c13-12-15-10-9(11(19)16-12)14-5-17(10)7-2-1-6(8(18)3-7)4-23-24(20,21)22/h1-2,5-8,18H,3-4H2,(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8+/m0/s1 |
| InChIKey | InChI | 1.03 | FOPKVDVUUHAUSX-BIIVOSGPSA-N |
