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75204-34-1 | 5'-Inosinic acid,8-[(6-aminohexyl)amino]- (9CI)
CAS No: 75204-34-1 Catalog No: AG005CVR MDL No:
Product Description
Catalog Number:
AG005CVR
Chemical Name:
5'-Inosinic acid,8-[(6-aminohexyl)amino]- (9CI)
CAS Number:
75204-34-1
Molecular Formula:
C16H27N6O8P
Molecular Weight:
462.3947
IUPAC Name:
[(2R,3S,4R,5R)-5-[8-(6-aminohexylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
InChI:
InChI=1S/C16H27N6O8P/c17-5-3-1-2-4-6-18-16-21-10-13(19-8-20-14(10)25)22(16)15-12(24)11(23)9(30-15)7-29-31(26,27)28/h8-9,11-12,15,23-24H,1-7,17H2,(H,18,21)(H,19,20,25)(H2,26,27,28)/t9-,11-,12-,15-/m1/s1
InChI Key:
ABFPHWAZOCNUSM-SDBHATRESA-N
SMILES:
NCCCCCCNc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)ncnc2O
Properties
Complexity:
695
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
462.163g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
462.4g/mol
Monoisotopic Mass:
462.163g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
214A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-5.3
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