WFV
Summary
| Name: | (1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol |
| Formula: | C24 H23 F3 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 484.474 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R},3~{a}~{R},4~{S},6~{a}~{R})-4-[[2-azanyl-3,5-bis(fluoranyl)quinolin-7-yl]methyl]-2-(4-azanyl-5-fluoranyl-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3~{a},4,5,6-hexahydro-1~{H}-pentalene-1,6~{a}-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1cnc2c(c1N)c(cn2C3CC4C(CCC4(C3O)O)Cc5cc6c(c(c5)F)cc(c(n6)N)F)F |
| InChI | InChI | 1.03 | InChI=1S/C24H23F3N6O2/c25-14-4-10(5-17-12(14)6-15(26)21(28)32-17)3-11-1-2-24(35)13(11)7-18(20(24)34)33-8-16(27)19-22(29)30-9-31-23(19)33/h4-6,8-9,11,13,18,20,34-35H,1-3,7H2,(H2,28,32)(H2,29,30,31)/t11-,13+,18+,20-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | WPRNOFYKKDCQPH-KFDHBNDTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2cc(C[C@@H]3CC[C@]4(O)[C@@H](O)[C@@H](C[C@H]34)n5cc(F)c6c(N)ncnc56)cc(F)c2cc1F |
| SMILES | CACTVS | 3.385 | Nc1nc2cc(C[CH]3CC[C]4(O)[CH](O)[CH](C[CH]34)n5cc(F)c6c(N)ncnc56)cc(F)c2cc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(c2c1nc(c(c2)F)N)F)C[C@@H]3CC[C@]4([C@@H]3C[C@H]([C@@H]4O)n5cc(c6c5ncnc6N)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(c2c1nc(c(c2)F)N)F)CC3CCC4(C3CC(C4O)n5cc(c6c5ncnc6N)F)O |
