XGR
Summary
| Name: | [(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-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 |
| OpenEye OEToolkits | 1.6.1 | [(1R,4S,6S)-4-(2-azanyl-6-oxo-1H-purin-9-yl)-6-hydroxy-cyclohex-2-en-1-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C3 |
| SMILES | CACTVS | 3.352 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc2c(n1[C@H]3C[C@@H]([C@H](C=C3)COP(=O)(O)O)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | 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+/m1/s1 |
| InChIKey | InChI | 1.03 | FOPKVDVUUHAUSX-PRJMDXOYSA-N |
