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136982-90-6 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-methyl-
CAS No: 136982-90-6 Catalog No: AG0012N8 MDL No:
Product Description
Catalog Number:
AG0012N8
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-methyl-
CAS Number:
136982-90-6
Molecular Formula:
C9H12N2O5
Molecular Weight:
228.2020
IUPAC Name:
1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C9H12N2O5/c1-5-2-11(9(14)10-8(5)13)6-4-15-7(3-12)16-6/h2,6-7,12H,3-4H2,1H3,(H,10,13,14)/t6-,7+/m0/s1
InChI Key:
BCAWWPAPHSAUQZ-NKWVEPMBSA-N
SMILES:
Cc1cn([C@@H]2CO[C@H](O2)CO)c(=O)[nH]c1=O
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
228.075g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
228.204g/mol
Monoisotopic Mass:
228.075g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.4
Literature
| Title | Journal |
|---|---|
| Phosphoramidate prodrugs of (-)-β-D-(2R,4R)-dioxolane-thymine (DOT) as potent anti-HIV agents. | Antiviral chemistry & chemotherapy 20120514 |
| Anti-HIV activity of (-)-(2R,4R)-1- (2-hydroxymethyl-1,3-dioxolan-4-yl)-thymine against drug-resistant HIV-1 mutants and studies of its molecular mechanism. | Journal of medicinal chemistry 20050616 |
| Asymmetric synthesis of 1,3-dioxolane-pyrimidine nucleosides and their anti-HIV activity. | Journal of medicinal chemistry 19920529 |
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