DZD
Summary
| Name: | 5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydroxypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine |
| Formula: | C24 H33 N7 O11 P2 |
| Formal charge: | 0 |
| Formula weight: | 657.507 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydroxypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 1.5.0 | [(3R,4R)-1-[(3-aminocarbonylphenyl)methyl]-4-hydroxy-pyrrolidin-3-yl]methoxy-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methyl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)c1cc(ccc1)CN2CC(O)C(C2)COP(=O)(O)CP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)c1cccc(CN2C[C@H](O)[C@@H](CO[P@@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C2)c1 |
| SMILES | CACTVS | 3.341 | NC(=O)c1cccc(CN2C[CH](O)[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)C(=O)N)CN2C[C@@H]([C@H](C2)O)CO[P@@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)C(=O)N)CN2CC(C(C2)O)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H33N7O11P2/c25-21-18-23(28-10-27-21)31(11-29-18)24-20(34)19(33)17(42-24)9-41-44(38,39)12-43(36,37)40-8-15-6-30(7-16(15)32)5-13-2-1-3-14(4-13)22(26)35/h1-4,10-11,15-17,19-20,24,32-34H,5-9,12H2,(H2,26,35)(H,36,37)(H,38,39)(H2,25,27,28)/t15-,16+,17-,19-,20-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | IMHBNZNABRBOGP-YZOALNMRSA-N |
