CID 512555

Chembl419393

Structural Information

Molecular Formula
C11H12ClN5O2
SMILES
C1=C([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CCl
InChI
InChI=1S/C11H12ClN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2H2,(H2,13,14,15)/t6-,8-,9+/m1/s1
InChIKey
CWXWTVUEORINIV-VDAHYXPESA-N
Compound name
(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-(chloromethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

281.06796 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07524 160.8
[M+Na]+ 304.05718 172.9
[M-H]- 280.06068 162.1
[M+NH4]+ 299.10178 175.6
[M+K]+ 320.03112 166.7
[M+H-H2O]+ 264.06522 152.8
[M+HCOO]- 326.06616 175.2
[M+CH3COO]- 340.08181 172.1
[M+Na-2H]- 302.04263 162.2
[M]+ 281.06741 162.7
[M]- 281.06851 162.7
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.