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114778-61-9 | 6H-Purin-6-one, 9-[3-(acetyloxy)propoxy]-2-amino-1,9-dihydro-
CAS No: 114778-61-9 Catalog No: AG000F7X MDL No:
Product Description
Catalog Number:
AG000F7X
Chemical Name:
6H-Purin-6-one, 9-[3-(acetyloxy)propoxy]-2-amino-1,9-dihydro-
CAS Number:
114778-61-9
Molecular Formula:
C10H13N5O4
Molecular Weight:
267.2413
IUPAC Name:
3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl acetate
InChI:
InChI=1S/C10H13N5O4/c1-6(16)18-3-2-4-19-15-5-12-7-8(15)13-10(11)14-9(7)17/h5H,2-4H2,1H3,(H3,11,13,14,17)
InChI Key:
ACLNDNSSROFMMN-UHFFFAOYSA-N
SMILES:
CC(=O)OCCCOn1cnc2c1nc(N)[nH]c2=O
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.097g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
267.245g/mol
Monoisotopic Mass:
267.097g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
Literature
| Title | Journal |
|---|---|
| Synthesis and antiviral activity of 9-alkoxypurines. 1. 9-(3-Hydroxypropoxy)- and 9-[3-hydroxymethyl)propoxy]purines. | Journal of medicinal chemistry 19900101 |
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