RefMet Compound Details

RefMet ID	RM0033362
MW structure	78529 (View MW Metabolite Database details)
RefMet name	N-Allyladenosine
Systematic name	(2R,3R,4S,5R)-2-[6-(allylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	C=CCNc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	307.128055 (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	C13H17N5O4	View other entries in RefMet with this formula
InChI	InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16)/t 7-,9-,10-,13-/m1/s1
InChIKey	WTYYPLSFICPDGL-QYVSTXNMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Other purines
Pubchem CID	97078
ChEBI ID	165838
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)