J7V
Summary
| Name: | 3'-(7-diethylaminocoumarin-3-carbonylamino)-3'-deoxy-ADP |
| Formula: | C24 H29 N7 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 669.474 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-deoxy-3'-({[7-(diethylamino)-2-oxo-2H-chromen-3-yl]carbonyl}amino)-5'-O-[(phosphonatooxy)phosphinato]adenosine |
| OpenEye OEToolkits | 1.6.1 | [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(7-diethylamino-2-oxo-chromen-3-yl)carbonylamino]-4-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1Oc5cc(N(CC)CC)ccc5C=C1C(=O)NC4C(OC(n3cnc2c(ncnc23)N)C4O)COP([O-])(=O)OP([O-])([O-])=O |
| SMILES_CANONICAL | CACTVS | 3.352 | CCN(CC)c1ccc2C=C(C(=O)N[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO[P](O)(=O)O[P](O)(O)=O)n4cnc5c(N)ncnc45)C(=O)Oc2c1 |
| SMILES | CACTVS | 3.352 | CCN(CC)c1ccc2C=C(C(=O)N[CH]3[CH](O)[CH](O[CH]3CO[P](O)(=O)O[P](O)(O)=O)n4cnc5c(N)ncnc45)C(=O)Oc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)N[C@@H]3[C@H](O[C@H]([C@@H]3O)n4cnc5c4ncnc5N)CO[P@@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC3C(OC(C3O)n4cnc5c4ncnc5N)COP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H29N7O12P2/c1-3-30(4-2)13-6-5-12-7-14(24(34)42-15(12)8-13)22(33)29-17-16(9-40-45(38,39)43-44(35,36)37)41-23(19(17)32)31-11-28-18-20(25)26-10-27-21(18)31/h5-8,10-11,16-17,19,23,32H,3-4,9H2,1-2H3,(H,29,33)(H,38,39)(H2,25,26,27)(H2,35,36,37)/t16-,17-,19-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | XAOIOCVKONGQFV-ZLFGVDQTSA-N |
