CID 3010825

Chembl4559996

Structural Information

Molecular Formula
C14H14N4O4S
SMILES
C1=CSC=C1C2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C14H14N4O4S/c19-3-8-11(20)12(21)14(22-8)18-6-17-10-9(7-1-2-23-4-7)15-5-16-13(10)18/h1-2,4-6,8,11-12,14,19-21H,3H2/t8-,11-,12-,14-/m1/s1
InChIKey
UXKNTUXJYSDVTH-LHNIVKCTSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

334.07358 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.08086 171.1
[M+Na]+ 357.06280 182.6
[M-H]- 333.06630 176.6
[M+NH4]+ 352.10740 184.0
[M+K]+ 373.03674 179.2
[M+H-H2O]+ 317.07084 165.8
[M+HCOO]- 379.07178 183.7
[M+CH3COO]- 393.08743 182.3
[M+Na-2H]- 355.04825 168.0
[M]+ 334.07303 175.7
[M]- 334.07413 175.7
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.