F8G
Summary
| Name: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name) |
| Formula: | C32 H48 N7 O20 P3 S |
| Formal charge: | 0 |
| Formula weight: | 975.745 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (5~{R},10~{R})-10-methyl-7-oxidanyl-2-oxidanylidene-1-oxaspiro[4.5]dec-6-ene-6-carbothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12n(cnc1c(N)ncn2)C3OC(C(C3O)OP(O)(=O)O)COP(OP(OCC(C(C(NCCC(NCCSC(C4=C(CCC(C45CCC(O5)=O)C)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C32H48N7O20P3S/c1-16-4-5-17(40)21(32(16)8-6-20(42)57-32)30(46)63-11-10-34-19(41)7-9-35-28(45)25(44)31(2,3)13-55-62(52,53)59-61(50,51)54-12-18-24(58-60(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-16,18,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t16-,18-,23-,24-,25+,29-,32-/m1/s1 |
| InChIKey | InChI | 1.03 | COMHLEMSBYWTLA-LJKJHTHQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCC(=C(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)[C@@]15CCC(=O)O5)O |
| SMILES | CACTVS | 3.385 | C[CH]1CCC(=C(C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)[C]15CCC(=O)O5)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CCC(=C([C@@]12CCC(=O)O2)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCC(=C(C12CCC(=O)O2)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O)O |
