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13286-04-9 | Inosine, 6-S-ethyl-6-thio-
CAS No: 13286-04-9 Catalog No: AG0011A8 MDL No:
Product Description
Catalog Number:
AG0011A8
Chemical Name:
Inosine, 6-S-ethyl-6-thio-
CAS Number:
13286-04-9
Molecular Formula:
C12H16N4O4S
Molecular Weight:
312.3448
IUPAC Name:
(2R,3R,4S,5R)-2-(6-ethylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C12H16N4O4S/c1-2-21-11-7-10(13-4-14-11)16(5-15-7)12-9(19)8(18)6(3-17)20-12/h4-6,8-9,12,17-19H,2-3H2,1H3/t6-,8-,9-,12-/m1/s1
InChI Key:
SXDRPWJMWHDCLL-WOUKDFQISA-N
SMILES:
CCSc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
312.089g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
312.344g/mol
Monoisotopic Mass:
312.089g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
Literature
| Title | Journal |
|---|---|
| Constrained NBMPR analogue synthesis, pharmacophore mapping and 3D-QSAR modeling of equilibrative nucleoside transporter 1 (ENT1) inhibitory activity. | Bioorganic & medicinal chemistry 20080401 |
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