AET
Summary
Name: | N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THREONINE-5'-MONOPHOSPHATE |
Synonyms: | N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHATE |
Formula: | C16 H23 N6 O11 P |
Formal charge: | 0 |
Formula weight: | 506.361 Da |
Component type: | RNA LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (2S,3R)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)(methyl)carbamoyl]amino}-3-hydroxybutanoic acid (non-preferred name) |
OpenEye OEToolkits | 1.5.0 | (2S,3R)-2-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]-methyl-carbamoyl]amino]-3-hydroxy-butanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)N(c3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O)C)C(O)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)[C@H](NC(=O)N(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(O)=O |
SMILES | CACTVS | 3.341 | C[CH](O)[CH](NC(=O)N(C)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H](C(=O)O)NC(=O)N(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(C(=O)O)NC(=O)N(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C16H23N6O11P/c1-6(23)8(15(26)27)20-16(28)21(2)12-9-13(18-4-17-12)22(5-19-9)14-11(25)10(24)7(33-14)3-32-34(29,30)31/h4-8,10-11,14,23-25H,3H2,1-2H3,(H,20,28)(H,26,27)(H2,29,30,31)/t6-,7-,8+,10-,11-,14-/m1/s1 |
InChIKey | InChI | 1.03 | VIABIDFODSKCDL-KQSSXJRRSA-N |