YHK
Summary
| Name: | 5'-O-[(R)-(cyclopropyloxy)(hydroxy)phosphoryl]adenosine |
| Formula: | C13 H18 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 387.285 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-(cyclopropyloxy)(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl cyclopropyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(OC1CC1)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C13H18N5O7P/c14-11-8-12(16-4-15-11)18(5-17-8)13-10(20)9(19)7(24-13)3-23-26(21,22)25-6-1-2-6/h4-7,9-10,13,19-20H,1-3H2,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.06 | FJCZQSQASCNEEZ-QYVSTXNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC4CC4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC4CC4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC4CC4)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4CC4)O)O)N |
