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18883-94-8 | Thymidine, 5'→P''-ester with thiotriphosphoric acid ((HO)2P(O)OP(O)(OH)OP(O)(OH)(SH))
CAS No: 18883-94-8 Catalog No: AG002HDN MDL No:
Product Description
Catalog Number:
AG002HDN
Chemical Name:
Thymidine, 5'→P''-ester with thiotriphosphoric acid ((HO)2P(O)OP(O)(OH)OP(O)(OH)(SH))
CAS Number:
18883-94-8
Molecular Formula:
C10H17N2O13P3S
Molecular Weight:
498.2339
IUPAC Name:
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate
InChI:
InChI=1S/C10H17N2O13P3S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(23-8)4-22-28(21,29)25-27(19,20)24-26(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,29)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+,28?/m0/s1
InChI Key:
PXHHTOSRELKWOE-MXWQNOQOSA-N
SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(=S)(OP(=O)(OP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
858
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
497.966g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
498.228g/mol
Monoisotopic Mass:
497.966g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
254A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.3
Literature
| Title | Journal |
|---|---|
| The analogue of thymidine triphosphate containing a methylene group in place of the 5' oxygen can serve as a substrate for reverse transcriptase. | Nucleosides, nucleotides & nucleic acids 20030401 |
| Introduction of the alpha-P-borano-group into deoxynucleoside triphosphates increases their selectivity to HIV-1 reverse transcriptase relative to DNA polymerases. | Nucleosides, nucleotides & nucleic acids 20030301 |
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