PRX
Summary
| Name: | ADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER |
| Synonyms: | ADENOSINE-5'-PROPYLPHOSPHATE |
| Formula: | C13 H20 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 389.301 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-hydroxy(propoxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl propyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(OC(COP(=O)(O)OCCC)C1O)n2cnc3c2ncnc3N |
| InChI | InChI | 1.03 | InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | XAMXMSZRQHPMRX-QYVSTXNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCO[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
