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127235-94-3 | 2,4(1H,3H)-Pyrimidinedione, 5-(3-furanyl)-
CAS No: 127235-94-3 Catalog No: AG000WT4 MDL No:MFCD20728232
Product Description
Catalog Number:
AG000WT4
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-(3-furanyl)-
CAS Number:
127235-94-3
Molecular Formula:
C8H6N2O3
Molecular Weight:
178.1448
MDL Number:
MFCD20728232
IUPAC Name:
5-(furan-3-yl)-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C8H6N2O3/c11-7-6(3-9-8(12)10-7)5-1-2-13-4-5/h1-4H,(H2,9,10,11,12)
InChI Key:
WBMWEFOPPUMLAJ-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)[nH]cc1c1cocc1
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.038g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
178.147g/mol
Monoisotopic Mass:
178.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
71.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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