CID 6483433

Eclda

Structural Information

Molecular Formula
C12H12ClN5O3
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)N)O)CO
InChI
InChI=1S/C12H12ClN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1
InChIKey
ZFRAIXAXTOMZET-QRPMWFLTSA-N
Compound name
(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

76
Patents

309.06287 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07015 163.3
[M+Na]+ 332.05209 176.6
[M-H]- 308.05559 161.7
[M+NH4]+ 327.09669 175.1
[M+K]+ 348.02603 169.6
[M+H-H2O]+ 292.06013 149.0
[M+HCOO]- 354.06107 170.0
[M+CH3COO]- 368.07672 172.1
[M+Na-2H]- 330.03754 163.9
[M]+ 309.06232 159.5
[M]- 309.06342 159.5
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