CID 5273499

5-hydroxymethyl-2-(6-isothiazolidin-2-yl-purin-9-yl)-3-methyl-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C14H19N5O4S
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N4CCCS4)CO)O)O
InChI
InChI=1S/C14H19N5O4S/c1-14(22)10(21)8(5-20)23-13(14)18-7-17-9-11(18)15-6-16-12(9)19-3-2-4-24-19/h6-8,10,13,20-22H,2-5H2,1H3/t8-,10-,13-,14-/m1/s1
InChIKey
AFYLUSFCJRORRS-KNJXUWEQSA-N
Compound name
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(1,2-thiazolidin-2-yl)purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.11578 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12306 175.7
[M+Na]+ 376.10500 186.1
[M-H]- 352.10850 179.3
[M+NH4]+ 371.14960 188.3
[M+K]+ 392.07894 183.2
[M+H-H2O]+ 336.11304 170.2
[M+HCOO]- 398.11398 184.4
[M+CH3COO]- 412.12963 185.5
[M+Na-2H]- 374.09045 172.1
[M]+ 353.11523 178.5
[M]- 353.11633 178.5
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.