CID 501516

Chembl299999

Structural Information

Molecular Formula
C11H15N5O2
SMILES
C[C@@H]1C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
InChIKey
WWXGAYAYPQEAGA-GCXDCGAKSA-N
Compound name
(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-methylcyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

249.12257 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.12985 155.8
[M+Na]+ 272.11179 166.4
[M-H]- 248.11529 157.1
[M+NH4]+ 267.15639 171.1
[M+K]+ 288.08573 161.8
[M+H-H2O]+ 232.11983 147.8
[M+HCOO]- 294.12077 173.6
[M+CH3COO]- 308.13642 167.1
[M+Na-2H]- 270.09724 156.9
[M]+ 249.12202 154.6
[M]- 249.12312 154.6
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