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116455-17-5 | Phosphonic acid, [[2-(9H-purin-9-yl)ethoxy]methyl]- (9CI)
CAS No: 116455-17-5 Catalog No: AG000CK5 MDL No:
Product Description
Catalog Number:
AG000CK5
Chemical Name:
Phosphonic acid, [[2-(9H-purin-9-yl)ethoxy]methyl]- (9CI)
CAS Number:
116455-17-5
Molecular Formula:
C8H11N4O4P
Molecular Weight:
258.1711
IUPAC Name:
2-purin-9-ylethoxymethylphosphonic acid
InChI:
InChI=1S/C8H11N4O4P/c13-17(14,15)6-16-2-1-12-5-11-7-3-9-4-10-8(7)12/h3-5H,1-2,6H2,(H2,13,14,15)
InChI Key:
JBHAAMMGTTXFQQ-UHFFFAOYSA-N
SMILES:
OP(=O)(COCCn1cnc2c1ncnc2)O
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.052g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
258.174g/mol
Monoisotopic Mass:
258.052g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.9
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