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

literature stripe

Patent stripe

patents stripe