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114039-29-1 | Inosine, 2-chloro-7,8-dihydro-7-methyl-8-oxo- (9CI)
CAS No: 114039-29-1 Catalog No: AG000ACF MDL No:
Product Description
Catalog Number:
AG000ACF
Chemical Name:
Inosine, 2-chloro-7,8-dihydro-7-methyl-8-oxo- (9CI)
CAS Number:
114039-29-1
Molecular Formula:
C11H13ClN4O6
Molecular Weight:
332.6971
IUPAC Name:
2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purine-6,8-dione
InChI:
InChI=1S/C11H13ClN4O6/c1-15-4-7(13-10(12)14-8(4)20)16(11(15)21)9-6(19)5(18)3(2-17)22-9/h3,5-6,9,17-19H,2H2,1H3,(H,13,14,20)
InChI Key:
KVZIKOFHSXHOCT-UHFFFAOYSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)n(c2c1nc(Cl)nc2O)C
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.052g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
332.697g/mol
Monoisotopic Mass:
332.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.8
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