RefMet Compound Details

MW structure	65854 (View MW Metabolite Database details)
RefMet name	N(6)-(Dimethylallyl)adenosine 5'-diphosphate
Systematic name	N-(3-methylbut-2-en-1-yl)adenosine 5'-(trihydrogen diphosphate)
SMILES	CC(=CCNc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O1)O)O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	495.092015 (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	C15H23N5O10P2	View other entries in RefMet with this formula
InChI	InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,1 1-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
InChIKey	VXMXKDAHJURHEN-SDBHATRESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNDP
Pubchem CID	23724749
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)