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117086-99-4 | Phosphonic acid, [[3-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)propoxy]methyl]- (9CI)
CAS No: 117086-99-4 Catalog No: AG000DPH MDL No:
Product Description
Catalog Number:
AG000DPH
Chemical Name:
Phosphonic acid, [[3-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)propoxy]methyl]- (9CI)
CAS Number:
117086-99-4
Molecular Formula:
C9H14N5O5P
Molecular Weight:
303.2117
IUPAC Name:
3-(2-amino-6-oxo-1H-purin-9-yl)propoxymethylphosphonic acid
InChI:
InChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-4-14(7)2-1-3-19-5-20(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H3,10,12,13,15)
InChI Key:
WYMKPVYTVNNZNW-UHFFFAOYSA-N
SMILES:
Nc1[nH]c(=O)c2c(n1)n(CCCOCP(=O)(O)O)cn2
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.073g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
303.215g/mol
Monoisotopic Mass:
303.073g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.7
Literature
| Title | Journal |
|---|---|
| Acyclic purine phosphonate analogues as antiviral agents. Synthesis and structure-activity relationships. | Journal of medicinal chemistry 19900401 |
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