CID 5273506

172722-76-8

Structural Information

Molecular Formula
C12H16N4O4S
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3SC)CO)O)O
InChI
InChI=1S/C12H16N4O4S/c1-12(19)8(18)6(3-17)20-11(12)16-5-15-7-9(16)13-4-14-10(7)21-2/h4-6,8,11,17-19H,3H2,1-2H3/t6-,8-,11-,12-/m1/s1
InChIKey
ANEIGUBXMDWQAE-YUTYNTIBSA-N
Compound name
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

312.08923 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09651 166.5
[M+Na]+ 335.07845 178.5
[M-H]- 311.08195 167.9
[M+NH4]+ 330.12305 180.7
[M+K]+ 351.05239 175.1
[M+H-H2O]+ 295.08649 161.2
[M+HCOO]- 357.08743 177.2
[M+CH3COO]- 371.10308 177.6
[M+Na-2H]- 333.06390 166.8
[M]+ 312.08868 172.0
[M]- 312.08978 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe