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125882-88-4 | 5'-Adenylic acid, mono[3-(4-methylphenoxy)-3-oxopropyl] ester (9CI)
CAS No: 125882-88-4 Catalog No: AG000OXC MDL No:
Product Description
Catalog Number:
AG000OXC
Chemical Name:
5'-Adenylic acid, mono[3-(4-methylphenoxy)-3-oxopropyl] ester (9CI)
CAS Number:
125882-88-4
Molecular Formula:
C20H24N5O8P
Molecular Weight:
493.4070
IUPAC Name:
[(2R,3S,4R,5S)-5-(6-amino-2-ethylpurin-9-yl)-3,4-dihydroxy-5-(4-methylphenoxy)carbonyloxolan-2-yl]methoxy-hydroxy-oxophosphanium
InChI:
InChI=1S/C20H22N5O8P/c1-3-13-23-17(21)14-18(24-13)25(9-22-14)20(19(28)32-11-6-4-10(2)5-7-11)16(27)15(26)12(33-20)8-31-34(29)30/h4-7,9,12,15-16,26-27H,3,8H2,1-2H3,(H2-,21,23,24,29,30)/p+1/t12-,15-,16-,20+/m1/s1
InChI Key:
XQHFQZFVCJADDK-AOEPVMTBSA-O
SMILES:
CCc1nc(N)c2c(n1)n(cn2)[C@@]1(O[C@@H]([C@H]([C@H]1O)O)COP(=O)O)C(=O)Oc1ccc(cc1)C
Properties
Complexity:
759
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
492.128g/mol
Formal Charge:
1
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
492.405g/mol
Monoisotopic Mass:
492.128g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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