6K6
Summary
| Name: | N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate) |
| Formula: | C15 H18 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 427.306 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-5-[6-(furan-2-ylmethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NCc3occc3)C(O)C4O |
| InChI | InChI | 1.03 | InChI=1S/C15H18N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | WDFCXEWULSQTFC-SDBHATRESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NCc4occc4)ncnc23 |
| SMILES | CACTVS | 3.370 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NCc4occc4)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(oc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(oc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)O |
