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87782-03-4 | 5'-Guanylic acid, N-(4-butylphenyl)-2'-deoxy-
CAS No: 87782-03-4 Catalog No: AG004I8F MDL No:
Product Description
Catalog Number:
AG004I8F
Chemical Name:
5'-Guanylic acid, N-(4-butylphenyl)-2'-deoxy-
CAS Number:
87782-03-4
Molecular Formula:
C20H26N5O7P
Molecular Weight:
479.4235
IUPAC Name:
[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
InChI:
InChI=1S/C20H26N5O7P/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(27)24-20)21-11-25(18)16-9-14(26)15(32-16)10-31-33(28,29)30/h5-8,11,14-16,26H,2-4,9-10H2,1H3,(H2,28,29,30)(H2,22,23,24,27)/t14-,15+,16+/m0/s1
InChI Key:
WOVWNVGAFSIQDQ-ARFHVFGLSA-N
SMILES:
CCCCc1ccc(cc1)Nc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)O
Properties
Complexity:
772
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
479.157g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
479.43g/mol
Monoisotopic Mass:
479.157g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
168A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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