XVY
Summary
| Name: | diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate |
| Formula: | C35 H53 N2 O12 P S |
| Formal charge: | 0 |
| Formula weight: | 756.84 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-[4-(diethoxyphosphorylmethoxy)phenyl]-4-[2-ethylbutyl-[4-(hydroxymethyl)phenyl]sulfonyl-amino]-3-oxidanyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(NC(OC1C2C(OC1)OCC2)=O)Cc3ccc(OCP(OCC)(OCC)=O)cc3)(CN(CC(CC)CC)S(c4ccc(cc4)CO)(=O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C35H53N2O12PS/c1-5-25(6-2)20-37(51(42,43)29-15-11-27(22-38)12-16-29)21-32(39)31(36-35(40)49-33-23-45-34-30(33)17-18-44-34)19-26-9-13-28(14-10-26)46-24-50(41,47-7-3)48-8-4/h9-16,25,30-34,38-39H,5-8,17-24H2,1-4H3,(H,36,40)/t30-,31-,32+,33-,34+/m0/s1 |
| InChIKey | InChI | 1.03 | NXZQIAAJZJMQCO-GYLADCCPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(CO)cc4)cc1)OCC |
| SMILES | CACTVS | 3.385 | CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(CO)cc4)cc1)OCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CC)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO |
