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129454-21-3 | 1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-2-[tetrahydro-5-(hydroxymethyl)-2-furanyl]- (9CI)
CAS No: 129454-21-3 Catalog No: AG000Z60 MDL No:
Product Description
Catalog Number:
AG000Z60
Chemical Name:
1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-2-[tetrahydro-5-(hydroxymethyl)-2-furanyl]- (9CI)
CAS Number:
129454-21-3
Molecular Formula:
C9H13N3O4
Molecular Weight:
227.2172
IUPAC Name:
2-[5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,2,4-triazine-3,5-dione
InChI:
InChI=1S/C9H13N3O4/c1-5-8(14)10-9(15)12(11-5)7-3-2-6(4-13)16-7/h6-7,13H,2-4H2,1H3,(H,10,14,15)
InChI Key:
OPMYUIBNAPLLAM-UHFFFAOYSA-N
SMILES:
Cc1nn(C2CCC(O2)CO)c(=O)[nH]c1=O
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.091g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
227.22g/mol
Monoisotopic Mass:
227.091g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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