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

11
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.