Basic information
- CAS
78497-51-5- Standard SMILES
Cc1cn(CCCOc2c3occc3cc3ccc(=O)oc23)c(=O)[nH]c1=O- InChIKey
GUTMVLOMRYXGMA-UHFFFAOYSA-N- Molecular formula
- C19H16N2O6
- Average molar mass
- 368.3 g/mol
- Monoisotopic mass
- 368.10083623
Names & identifiers
- Preferred name
- 1-(Psoralen-8-oxypropyl)thymine
- IUPAC
- 5-methyl-1-[3-(7-oxofuro[3,2-g]chromen-9-yl)oxypropyl]pyrimidine-2,4-dione
Names & synonyms
78497-51-51-(Psoralen-8-oxypropyl)thymineNSC 3698802,4(1H,3H)-Pyrimidinedione, 5-methyl-1-(3-((7-oxo-7H-furo(3,2-g)(1)benzopyran-9-yl)oxy)propyl)-DTXSID302291215-Methyl-1-(3-((7-oxo-7H-furo(3,2-g)(1)benzopyran-9-yl)oxy)propyl)-2,4(1H,3H)-pyrimidinedione2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-[3-[(7-oxo-7H-furo[3,2-g][1]benzopyran-9-yl)oxy]propyl]-RefChem:227052DTXCID50151612NSC3698805-Methyl-1-(3-((7-oxo-7H-furo[3,2-g]chromen-9-yl)oxy)propyl)pyrimidine-2,4(1H,3H)-dione5-methyl-1-{3-[(7-oxo-7h-furo[3,2-g]chromen-9-yl)oxy]propyl}pyrimidine-2,4(1h,3h)-dione
Show more names
5-methyl-1-[3-(7-oxofuro[3,2-g]chromen-9-yl)oxypropyl]pyrimidine-2,4-dioneNSC-3698805-Methyl-1-{3-[(7-oxo-7H-furo[3,2-g][1]benzopyran-9-yl)oxy]propyl}pyrimidine-2,4(1H,3H)-dione
Database identifiers
- CAS
78497-51-5- PubChem CID
- 100792
- DTXSID
DTXSID30229121- Nikkaji
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 98.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 702
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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