RefMet Compound Details

RefMet ID	RM0036862
MW structure	68593 (View MW Metabolite Database details)
RefMet name	8-Oxodeoxycoformycin
Systematic name	3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,7-dihydroimidazo[4,5-d][1,3]diazepin-8-one
SMILES	C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2C(=O)CN=CNc12)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	266.101506 (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	C11H14N4O4	View other entries in RefMet with this formula
InChI	InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13)/t6-,8+,9+/m0/s1
InChIKey	PNAAOYLIDNSLKV-NBEYISGCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Anthranilic acid alkaloids
Sub Class	Benzodiazepine alkaloids
Pubchem CID	439866
ChEBI ID	27419
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)