CID 481530

306305-12-4

Structural Information

Molecular Formula
C12H14N6O3
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)N)N)O)CO
InChI
InChI=1S/C12H14N6O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(13)16-11(14)17-10(8)18/h1,5-7,19-20H,3-4H2,(H4,13,14,16,17)/t6-,7+,12+/m0/s1
InChIKey
XDHLSXXFUCIEFB-QRPMWFLTSA-N
Compound name
(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

17
Patents

290.11273 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12001 161.7
[M+Na]+ 313.10195 173.3
[M-H]- 289.10545 159.9
[M+NH4]+ 308.14655 172.8
[M+K]+ 329.07589 167.8
[M+H-H2O]+ 273.10999 147.0
[M+HCOO]- 335.11093 172.9
[M+CH3COO]- 349.12658 170.1
[M+Na-2H]- 311.08740 162.5
[M]+ 290.11218 155.0
[M]- 290.11328 155.0
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.