CID 5271296

Schembl6380393

Structural Information

Molecular Formula
C15H16N4O4S
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)C4=CSC=C4)CO)O)O
InChI
InChI=1S/C15H16N4O4S/c1-15(22)12(21)9(4-20)23-14(15)19-7-18-11-10(8-2-3-24-5-8)16-6-17-13(11)19/h2-3,5-7,9,12,14,20-22H,4H2,1H3/t9-,12-,14-,15-/m1/s1
InChIKey
AQPJUXLVPDUTLI-WZZPKWGDSA-N
Compound name
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

348.08923 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09651 174.0
[M+Na]+ 371.07845 186.0
[M-H]- 347.08195 179.6
[M+NH4]+ 366.12305 188.3
[M+K]+ 387.05239 182.6
[M+H-H2O]+ 331.08649 169.0
[M+HCOO]- 393.08743 186.4
[M+CH3COO]- 407.10308 185.2
[M+Na-2H]- 369.06390 172.1
[M]+ 348.08868 179.4
[M]- 348.08978 179.4
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