M33
Summary
| Name: | 5'-O-[(S)-hydroxy{[(S)-hydroxy(methyl)phosphoryl]oxy}phosphoryl]adenosine |
| Formula: | C11 H17 N5 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 425.228 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(S)-hydroxy{[(S)-hydroxy(methyl)phosphoryl]oxy}phosphoryl]adenosine |
| OpenEye OEToolkits | 1.5.0 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-methyl-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | C[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H17N5O9P2/c1-26(19,20)25-27(21,22)23-2-5-7(17)8(18)11(24-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H,21,22)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | IPSMXNMCXMRRGZ-IOSLPCCCSA-N |
