RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0050128
RefMet name	Ancitabine
Systematic name	(2R,3R,3aS,9aR)-6-imino-2-methylol-2,3,3a,9a-tetrahydrofuro[1,2]oxazolo[3,4-a]pyrimidin-3-ol
Synonyms	PubChem Synonyms
Exact mass	225.074957 (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	C9H11N3O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71531 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1
InChIKey	BBDAGFIXKZCXAH-CCXZUQQUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cn2[C@H]3[C@H]([C@@H]([C@@H](CO)O3)O)Oc2nc1=N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Ethers
Sub Class	Alkyl aryl ethers
Distribution of Ancitabine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Ancitabine
External Links
Pubchem CID	25051
ChEBI ID	74838
KEGG ID	C13112
HMDB ID	HMDB0243629
EPA CompTox	DTXCID00810121
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)