N6R
Summary
| Name: | (2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate |
| Synonyms: | (2R,4aS,6R,7R,7aR)-6-(6-{[(1R)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide |
| Formula: | C19 H22 N5 O6 P |
| Formal charge: | 0 |
| Formula weight: | 447.382 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,4aS,6R,7R,7aR)-6-(6-{[(1R)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide |
| OpenEye OEToolkits | 1.5.0 | (1S,4R,6R,7R,8R)-4-hydroxy-4-oxo-8-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-7-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P4(OCC5OC(n2c3ncnc(NC(C)Cc1ccccc1)c3nc2)C(O)C5O4)O |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](Cc1ccccc1)Nc2ncnc3n(cnc23)[C@@H]4O[C@H]5CO[P@](O)(=O)O[C@@H]5[C@H]4O |
| SMILES | CACTVS | 3.341 | C[CH](Cc1ccccc1)Nc2ncnc3n(cnc23)[CH]4O[CH]5CO[P](O)(=O)O[CH]5[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](Cc1ccccc1)Nc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]5[C@@H](O4)CO[P@](=O)(O5)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(Cc1ccccc1)Nc2c3c(ncn2)n(cn3)C4C(C5C(O4)COP(=O)(O5)O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H22N5O6P/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-15(25)16-13(29-19)8-28-31(26,27)30-16/h2-6,9-11,13,15-16,19,25H,7-8H2,1H3,(H,26,27)(H,20,21,23)/t11-,13+,15-,16+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | MKYZONTUKKUGCB-OCXLHJLWSA-N |
