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18354-06-8 | 2,4(1H,3H)-Pyrimidinedione, 1-(5-O-phosphono-β-D-arabinofuranosyl)-
CAS No: 18354-06-8 Catalog No: AG0027NS MDL No:
Product Description
Catalog Number:
AG0027NS
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-(5-O-phosphono-β-D-arabinofuranosyl)-
CAS Number:
18354-06-8
Molecular Formula:
C9H13N2O9P
Molecular Weight:
324.1813
IUPAC Name:
[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
InChI:
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
InChI Key:
DJJCXFVJDGTHFX-CCXZUQQUSA-N
SMILES:
O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O
Properties
Complexity:
517
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
324.036g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
324.182g/mol
Monoisotopic Mass:
324.036g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.6
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