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131194-13-3 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-6-(hydroxyphenylmethyl)-5-methyl-
CAS No: 131194-13-3 Catalog No: AG000VPI MDL No:
Product Description
Catalog Number:
AG000VPI
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-6-(hydroxyphenylmethyl)-5-methyl-
CAS Number:
131194-13-3
Molecular Formula:
C15H18N2O5
Molecular Weight:
306.3138
IUPAC Name:
1-(2-hydroxyethoxymethyl)-6-[hydroxy(phenyl)methyl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C15H18N2O5/c1-10-12(13(19)11-5-3-2-4-6-11)17(9-22-8-7-18)15(21)16-14(10)20/h2-6,13,18-19H,7-9H2,1H3,(H,16,20,21)
InChI Key:
OXQRGDXDFCTKTM-UHFFFAOYSA-N
SMILES:
OCCOCn1c(C(c2ccccc2)O)c(C)c(=O)[nH]c1=O
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.122g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
306.318g/mol
Monoisotopic Mass:
306.122g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
99.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
Literature
| Title | Journal |
|---|---|
| A new class of HIV-1-specific 6-substituted acyclouridine derivatives: synthesis and anti-HIV-1 activity of 5- or 6-substituted analogues of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT). | Journal of medicinal chemistry 19910101 |
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