CID 135439474

2'-deoxy-4'-c-ethynylinosine

Structural Information

Molecular Formula
C12H12N4O4
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C2N=CNC3=O)O)CO
InChI
InChI=1S/C12H12N4O4/c1-2-12(4-17)7(18)3-8(20-12)16-6-15-9-10(16)13-5-14-11(9)19/h1,5-8,17-18H,3-4H2,(H,13,14,19)/t7-,8+,12+/m0/s1
InChIKey
MUTAKMKPKAHXMQ-JOAULVNJSA-N
Compound name
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

27
Patents

276.08585 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.09313 156.5
[M+Na]+ 299.07507 169.1
[M-H]- 275.07857 154.1
[M+NH4]+ 294.11967 168.3
[M+K]+ 315.04901 162.8
[M+H-H2O]+ 259.08311 142.2
[M+HCOO]- 321.08405 166.1
[M+CH3COO]- 335.09970 165.5
[M+Na-2H]- 297.06052 158.1
[M]+ 276.08530 151.4
[M]- 276.08640 151.4
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.