CID 513859

88801-90-5

Structural Information

Molecular Formula
C11H16N6O3S
SMILES
CSC1=NC(=NC2=C1N=NN2[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO)N
InChI
InChI=1S/C11H16N6O3S/c1-21-10-6-9(13-11(12)14-10)17(16-15-6)5-2-4(3-18)7(19)8(5)20/h4-5,7-8,18-20H,2-3H2,1H3,(H2,12,13,14)/t4-,5-,7-,8+/m1/s1
InChIKey
FYUBOHSLQPXGKZ-APOSLCTFSA-N
Compound name
(1R,2S,3R,5R)-3-(5-amino-7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.10046 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10774 169.3
[M+Na]+ 335.08968 180.7
[M-H]- 311.09318 168.7
[M+NH4]+ 330.13428 181.1
[M+K]+ 351.06362 175.2
[M+H-H2O]+ 295.09772 162.8
[M+HCOO]- 357.09866 179.9
[M+CH3COO]- 371.11431 179.0
[M+Na-2H]- 333.07513 167.0
[M]+ 312.09991 171.4
[M]- 312.10101 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.