RefMet Compound Details

MW structure	87064 (View MW Metabolite Database details)
RefMet name	GpA
SMILES	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2nc(N)[nH]c3=O)O1)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1) O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	608.185663 (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	C22H29N10O9P	View other entries in RefMet with this formula
InChI	InChI=1S/C22H29N10O9P/c23-18-12-19(26-5-25-18)31(6-27-12)10-2-9(14(34)15(10)35)4-40-42(38,39)41-17-8(3-33)1-11(16(17)36)32-7-28-13 -20(32)29-22(24)30-21(13)37/h5-11,14-17,33-36H,1-4H2,(H,38,39)(H2,23,25,26)(H3,24,29,30,37)/t8-,9-,10-,11-,14-,15+,16+,17-/m1/s1
InChIKey	NQOWMBCPCPWXEL-BBSMBACJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Dinucleotides
Sub Class	Diribonucleotides
Pubchem CID	145459098
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)