RefMet Compound Details

MW structure	87059 (View MW Metabolite Database details)
RefMet name	ApU
SMILES	c1cn([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)O2)O)O)c(=O)[nH]c 1=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	569.163531 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C21H28N7O10P	View other entries in RefMet with this formula
InChI	InChI=1S/C21H28N7O10P/c22-19-14-20(24-7-23-19)28(8-25-14)12-3-9(5-29)18(17(12)33)38-39(35,36)37-6-10-4-11(16(32)15(10)31)27-2-1-13 (30)26-21(27)34/h1-2,7-12,15-18,29,31-33H,3-6H2,(H,35,36)(H2,22,23,24)(H,26,30,34)/t9-,10-,11-,12-,15-,16+,17+,18-/m1/s1
InChIKey	HJFRSLWAEJLLNY-JXICNGGMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Dinucleotides
Sub Class	Diribonucleotides
Pubchem CID	145459093
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)