RefMet Compound Details

MW structure	87069 (View MW Metabolite Database details)
RefMet name	UpC
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)nc1N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	545.152298 (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	C20H28N5O11P	View other entries in RefMet with this formula
InChI	InChI=1S/C20H28N5O11P/c21-13-1-3-24(19(31)22-13)11-6-10(15(28)16(11)29)8-35-37(33,34)36-18-9(7-26)5-12(17(18)30)25-4-2-14(27)23-20 (25)32/h1-4,9-12,15-18,26,28-30H,5-8H2,(H,33,34)(H2,21,22,31)(H,23,27,32)/t9-,10-,11-,12-,15-,16+,17+,18-/m1/s1
InChIKey	DPQCUJNLDYKSFE-JXICNGGMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Dinucleotides
Sub Class	Diribonucleotides
Pubchem CID	145459103
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)