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

literature stripe

Patent stripe

patents stripe