CID 481528

Schembl7211322

Structural Information

Molecular Formula
C12H12N4O3
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=CN=CN=C32)O)CO
InChI
InChI=1S/C12H12N4O3/c1-2-12(5-17)9(18)3-10(19-12)16-7-15-8-4-13-6-14-11(8)16/h1,4,6-7,9-10,17-18H,3,5H2/t9-,10+,12+/m0/s1
InChIKey
WKHUPTOWRXYBRB-HOSYDEDBSA-N
Compound name
(2R,3S,5R)-2-ethynyl-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

260.09094 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09822 151.7
[M+Na]+ 283.08016 163.9
[M-H]- 259.08366 150.0
[M+NH4]+ 278.12476 164.6
[M+K]+ 299.05410 158.1
[M+H-H2O]+ 243.08820 136.7
[M+HCOO]- 305.08914 162.4
[M+CH3COO]- 319.10479 161.2
[M+Na-2H]- 281.06561 154.3
[M]+ 260.09039 147.1
[M]- 260.09149 147.1
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