CID 458022

Nsc124166

Structural Information

Molecular Formula
C11H14N4O4S
SMILES
CSC1=NC=NC2=C(NN=C21)[C@H]3C([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H14N4O4S/c1-20-11-7-5(12-3-13-11)6(14-15-7)10-9(18)8(17)4(2-16)19-10/h3-4,8-10,16-18H,2H2,1H3,(H,14,15)/t4-,8-,9?,10+/m1/s1
InChIKey
DIQKJLLWWOYCKY-UFPMHBNRSA-N
Compound name
(2R,3S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanyl-2H-pyrazolo[4,3-d]pyrimidin-3-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.07358 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08086 164.3
[M+Na]+ 321.06280 175.3
[M-H]- 297.06630 164.3
[M+NH4]+ 316.10740 176.3
[M+K]+ 337.03674 171.0
[M+H-H2O]+ 281.07084 158.6
[M+HCOO]- 343.07178 173.8
[M+CH3COO]- 357.08743 174.5
[M+Na-2H]- 319.04825 162.9
[M]+ 298.07303 167.2
[M]- 298.07413 167.2
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.