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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.