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124355-38-0 | Thymidine, 3'-deoxy-3'-(1H-1,2,4-triazol-1-yl)- (9CI)
CAS No: 124355-38-0 Catalog No: AG000LXA MDL No:
Product Description
Catalog Number:
AG000LXA
Chemical Name:
Thymidine, 3'-deoxy-3'-(1H-1,2,4-triazol-1-yl)- (9CI)
CAS Number:
124355-38-0
Molecular Formula:
C12H15N5O4
Molecular Weight:
293.2786
IUPAC Name:
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(1,2,4-triazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C12H15N5O4/c1-7-3-16(12(20)15-11(7)19)10-2-8(9(4-18)21-10)17-6-13-5-14-17/h3,5-6,8-10,18H,2,4H2,1H3,(H,15,19,20)/t8-,9+,10+/m0/s1
InChI Key:
SNNQVPGVYMZWSC-IVZWLZJFSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1n1cncn1)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
293.112g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
293.283g/mol
Monoisotopic Mass:
293.112g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
Literature
| Title | Journal |
|---|---|
| Synthesis and antiviral activity of 3'-heterocyclic substituted 3'-deoxythymidines. | Journal of medicinal chemistry 19900201 |
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