ACQ
Summary
| Name: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER |
| Synonyms: | ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE |
| Formula: | C11 H19 N5 O15 P4 |
| Formal charge: | 0 |
| Formula weight: | 585.188 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]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-hydroxy-phosphoryl]methyl-phosphonooxy-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-35(26,27)31-33(21,22)4-32(19,20)30-34(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | ARRGHMSEJJFDME-IOSLPCCCSA-N |
