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115913-89-8 | Thymidine, 3'-S-(4-methylphenyl)-3'-thio- (9CI)
CAS No: 115913-89-8 Catalog No: AG000H3F MDL No:
Product Description
Catalog Number:
AG000H3F
Chemical Name:
Thymidine, 3'-S-(4-methylphenyl)-3'-thio- (9CI)
CAS Number:
115913-89-8
Molecular Formula:
C17H20N2O4S
Molecular Weight:
348.4167
IUPAC Name:
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(4-methylphenyl)sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C17H20N2O4S/c1-10-3-5-12(6-4-10)24-14-7-15(23-13(14)9-20)19-8-11(2)16(21)18-17(19)22/h3-6,8,13-15,20H,7,9H2,1-2H3,(H,18,21,22)/t13-,14+,15-/m1/s1
InChI Key:
ADXWQPFQSDKRMV-QLFBSQMISA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1Sc1ccc(cc1)C)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
531
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
348.114g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
348.417g/mol
Monoisotopic Mass:
348.114g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Synthesis and anti-HIV activity of different sugar-modified pyrimidine and purine nucleosides. | Journal of medicinal chemistry 19881001 |
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