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161923-50-8 | 2H-Purin-2-one, 6-chloro-1,9-dihydro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-
CAS No: 161923-50-8 Catalog No: AG001SIO MDL No:
Product Description
Catalog Number:
AG001SIO
Chemical Name:
2H-Purin-2-one, 6-chloro-1,9-dihydro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-
CAS Number:
161923-50-8
Molecular Formula:
C16H17ClN4O8
Molecular Weight:
428.7812
IUPAC Name:
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloro-2-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
InChI:
InChI=1S/C16H17ClN4O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(17)19-16(25)20-14(10)21/h5,9,11-12,15H,4H2,1-3H3,(H,19,20,25)/t9-,11-,12-,15-/m1/s1
InChI Key:
UDPLUTIBYLKPII-SDBHATRESA-N
SMILES:
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1nc(=O)[nH]c2Cl)COC(=O)C
Properties
Complexity:
854
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
428.073g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
428.782g/mol
Monoisotopic Mass:
428.073g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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