8OP
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
| Formula: | C10 H14 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 363.221 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-oxoadenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.0 | [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(N2C(=O)Nc1c(ncnc12)N)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12 |
| SMILES | CACTVS | 3.370 | Nc1ncnc2N([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(=O)Nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H14N5O8P/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | JPZDUYBDBSYCDZ-UUOKFMHZSA-N |
