XAR
Summary
| Name: | [(1R,4S,6S)-4-(6-AMINO-9H-PURIN-9-YL)-6-HYDROXYCYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE |
| Formula: | C12 H16 N5 O5 P |
| Formal charge: | 0 |
| Formula weight: | 341.26 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(1R,4S,6S)-4-(6-amino-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(1R,4S,6S)-4-(6-aminopurin-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(n1c2ncnc(c2nc1)N)CC3O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C3 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](C=C3)COP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3CC(C(C=C3)COP(=O)(O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C12H16N5O5P/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(9(18)3-8)4-22-23(19,20)21/h1-2,5-9,18H,3-4H2,(H2,13,14,15)(H2,19,20,21)/t7-,8-,9+/m1/s1 |
| InChIKey | InChI | 1.03 | CZNHTUYPRVHNIW-HLTSFMKQSA-N |
