Q8Y
Summary
| Name: | N-(3-phenylpropyl)adenosine |
| Formula: | C19 H23 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 385.417 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-phenylpropyl)adenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | UBRRRMDHTZACMR-NVQRDWNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCc4ccccc4)ncnc23 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCCc4ccccc4)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O |
