M3X
Summary
Name: | (2~{S})-2-azanyl-6-[[4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoic acid |
Synonyms: | lysidine 5'-monophosphate |
Formula: | C15 H27 N5 O9 P |
Formal charge: | 1 |
Formula weight: | 452.377 Da |
Component type: | RNA linking |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-6-[[4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C15H26N5O9P/c16-8(14(23)24)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(22)11(21)9(29-13)7-28-30(25,26)27/h4,6,8-9,11-13,21-22H,1-3,5,7,16H2,(H5,17,18,19,23,24,25,26,27)/p+1/t8-,9+,11+,12+,13+/m0/s1 |
InChIKey | InChI | 1.06 | HXUVGGWPASIJQK-IINAIABHSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCCCNc1nc(N)cc[n+]1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(O)=O |
SMILES | CACTVS | 3.385 | N[CH](CCCCNc1nc(N)cc[n+]1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[n+](c(nc1N)NCCCC[C@@H](C(=O)O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1c[n+](c(nc1N)NCCCCC(C(=O)O)N)C2C(C(C(O2)COP(=O)(O)O)O)O |