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116285-77-9 | Inosine, 8-chloro- (9CI)
CAS No: 116285-77-9 Catalog No: AG000C40 MDL No:
Product Description
Catalog Number:
AG000C40
Chemical Name:
Inosine, 8-chloro- (9CI)
CAS Number:
116285-77-9
Molecular Formula:
C10H11ClN4O5
Molecular Weight:
302.6711
IUPAC Name:
8-chloro-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
InChI:
InChI=1S/C10H11ClN4O5/c11-10-14-4-7(12-2-13-8(4)19)15(10)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,12,13,19)/t3-,5-,6-,9-/m1/s1
InChI Key:
ROPMUQKCJYNROP-UUOKFMHZSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(Cl)nc2c1ncnc2O
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
302.042g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
302.671g/mol
Monoisotopic Mass:
302.042g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.2
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