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147104-00-5 | Thymidine, 2',3'-didehydro-3'-deoxythymidylyl-(5'→5')-2',3'-didehydro-3'-deoxy- (9CI)
CAS No: 147104-00-5 Catalog No: AG001EM3 MDL No:
Product Description
Catalog Number:
AG001EM3
Chemical Name:
Thymidine, 2',3'-didehydro-3'-deoxythymidylyl-(5'→5')-2',3'-didehydro-3'-deoxy- (9CI)
CAS Number:
147104-00-5
Molecular Formula:
C20H23N4O10P
Molecular Weight:
510.3912
IUPAC Name:
bis[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] hydrogen phosphate
InChI:
InChI=1S/C20H23N4O10P/c1-11-7-23(19(27)21-17(11)25)15-5-3-13(33-15)9-31-35(29,30)32-10-14-4-6-16(34-14)24-8-12(2)18(26)22-20(24)28/h3-8,13-16H,9-10H2,1-2H3,(H,29,30)(H,21,25,27)(H,22,26,28)/t13-,14-,15+,16+/m0/s1
InChI Key:
AFTUVCJBTTYRAU-CAOSSQGBSA-N
SMILES:
Cc1cn([C@H]2C=C[C@H](O2)COP(=O)(OC[C@@H]2C=C[C@@H](O2)n2cc(C)c(=O)[nH]c2=O)O)c(=O)[nH]c1=O
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
510.115g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
510.396g/mol
Monoisotopic Mass:
510.115g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.8
Literature
| Title | Journal |
|---|---|
| Synthesis and anti-HIV evaluation of D4T and D4T 5'-monophosphate prodrugs. | Journal of medicinal chemistry 19930402 |
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