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100683-67-8 | 9H-Purine-2,6-diamine, 9-[[(2-hydroxy-2-oxido-1,3,2-dioxaphosphorinan-5-yl)oxy]methyl]-
CAS No: 100683-67-8 Catalog No: AG0002N6 MDL No:
Product Description
Catalog Number:
AG0002N6
Chemical Name:
9H-Purine-2,6-diamine, 9-[[(2-hydroxy-2-oxido-1,3,2-dioxaphosphorinan-5-yl)oxy]methyl]-
CAS Number:
100683-67-8
Molecular Formula:
C9H13N6O5P
Molecular Weight:
316.2105
IUPAC Name:
9-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)oxymethyl]purine-2,6-diamine
InChI:
InChI=1S/C9H13N6O5P/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-18-5-1-19-21(16,17)20-2-5/h3,5H,1-2,4H2,(H,16,17)(H4,10,11,13,14)
InChI Key:
FNNHUHDNNHOXQE-UHFFFAOYSA-N
SMILES:
Nc1nc(N)c2c(n1)n(COC1COP(=O)(OC1)O)cn2
Properties
Complexity:
417
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.069g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
316.214g/mol
Monoisotopic Mass:
316.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.2
Literature
| Title | Journal |
|---|---|
| Synthesis and antiherpes virus activity of phosphate and phosphonate derivatives of 9-[(1,3-dihydroxy-2-propoxy)methyl]guanine. | Journal of medicinal chemistry 19860501 |
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