RefMet Compound Details

RefMet ID	RM0157837
MW structure	87071 (View MW Metabolite Database details)
RefMet name	UpU
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)n3ccc(=O)[nH]c3=O)O2)O)O)c(=O)[nH] c1=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	546.136314 (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	C20H27N4O12P	View other entries in RefMet with this formula
InChI	InChI=1S/C20H27N4O12P/c25-7-9-5-12(24-4-2-14(27)22-20(24)32)17(30)18(9)36-37(33,34)35-8-10-6-11(16(29)15(10)28)23-3-1-13(26)21-19( 23)31/h1-4,9-12,15-18,25,28-30H,5-8H2,(H,33,34)(H,21,26,31)(H,22,27,32)/t9-,10-,11-,12-,15-,16+,17+,18-/m1/s1
InChIKey	KXSPLNAXPMVUEC-NCOIDOBVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Dinucleotides
Sub Class	Diribonucleotides
Pubchem CID	145459105
ChEBI ID	165831
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)