CID 489877

Chembl310547

Structural Information

Molecular Formula
C12H15N5O3
SMILES
C1=C([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CCO
InChI
InChI=1S/C12H15N5O3/c13-11-8-12(15-4-14-11)17(5-16-8)7-3-6(1-2-18)9(19)10(7)20/h3-5,7,9-10,18-20H,1-2H2,(H2,13,14,15)/t7-,9-,10+/m1/s1
InChIKey
KYDNJSARQDJCMY-QNSHHTMESA-N
Compound name
(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-(2-hydroxyethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

21
Patents

277.1175 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12478 161.0
[M+Na]+ 300.10672 171.5
[M-H]- 276.11022 161.3
[M+NH4]+ 295.15132 174.5
[M+K]+ 316.08066 166.4
[M+H-H2O]+ 260.11476 153.1
[M+HCOO]- 322.11570 178.7
[M+CH3COO]- 336.13135 171.7
[M+Na-2H]- 298.09217 162.5
[M]+ 277.11695 161.2
[M]- 277.11805 161.2
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