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86480-37-7 | 3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine,5-(methylsulfonyl)-3-b-D-ribofuranosyl-
CAS No: 86480-37-7 Catalog No: AG004QP4 MDL No:
Product Description
Catalog Number:
AG004QP4
Chemical Name:
3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine,5-(methylsulfonyl)-3-b-D-ribofuranosyl-
CAS Number:
86480-37-7
Molecular Formula:
C9H11FN6O4
Molecular Weight:
286.2198
IUPAC Name:
(2R,3R,4S,5R)-2-(7-amino-5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C10H14N6O6S/c1-23(20,21)10-12-7(11)4-8(13-10)16(15-14-4)9-6(19)5(18)3(2-17)22-9/h3,5-6,9,17-19H,2H2,1H3,(H2,11,12,13)/t3-,5-,6-,9-/m1/s1
InChI Key:
LDVSSMISRNGKLG-UUOKFMHZSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1nnc2c1nc(F)nc2N
Properties
Complexity:
544
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
346.07g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
346.318g/mol
Monoisotopic Mass:
346.07g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
195A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.7
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