YAF
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
| Created: | 2023-01-20 |
| Last modified: | 2024-08-07 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 116 |
| Chiral Atom Count | 10 |
| Bond Count | 123 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C39 H48 N10 O17 P2 |
| Molecular Weight | 990.803 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)C(=O)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123 |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)c1cccc(c1)[CH]2C[CH](O)N3c4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C]238 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)N(C)C)O |
| Canonical SMILES | CACTVS | 3.385 | CN(C)C(=O)c1cccc(c1)[C@@H]2C[C@@H](O)N3c4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C@@]238 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)N(C)C)O |
| InChI | InChI | 1.06 | InChI=1S/C39H48N10O17P2/c1-17-8-22-23(9-18(17)2)49-27(52)11-21(19-6-5-7-20(10-19)34(56)46(3)4)39(49)36(44-38(58)45-37(39)57)47(22)12-24(50)29(53)25(51)13-63-67(59,60)66-68(61,62)64-14-26-30(54)31(55)35(65-26)48-16-43-28-32(40)41-15-42-33(28)48/h5-10,15-16,21,24-27,29-31,35,50-55H,11-14H2,1-4H3,(H,59,60)(H,61,62)(H2,40,41,42)(H,45,57,58)/t21-,24-,25+,26+,27+,29-,30+,31+,35+,39-/m0/s1 |
| InChIKey | InChI | 1.06 | CXEZEWPFZUPPDK-SIXGFUEYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 172651709 |
