RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187666
RefMet name	Raltegravir
Systematic name	N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
Synonyms	PubChem Synonyms
Exact mass	444.155747 (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	C20H21FN6O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	144537 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	CZFFBEXEKNGXKS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1nnc(C(=O)NC(C)(C)c2nc(c(c(=O)n2C)O)C(=O)NCc2ccc(cc2)F)o1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Other pyrimidines
Distribution of Raltegravir 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 Raltegravir
External Links
Pubchem CID	54671008
ChEBI ID	82960
ChEMBL DB	CHEMBL254316
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)