CID 472632

Chembl327105

Structural Information

Molecular Formula
C12H15N5O3
SMILES
C[C@H](C1=C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N)O
InChI
InChI=1S/C12H15N5O3/c1-5(18)6-2-7(10(20)9(6)19)17-4-16-8-11(13)14-3-15-12(8)17/h2-5,7,9-10,18-20H,1H3,(H2,13,14,15)/t5-,7-,9-,10+/m1/s1
InChIKey
CDKUWLLYHVOVCD-PXMQNUKVSA-N
Compound name
(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-[(1R)-1-hydroxyethyl]cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

277.1175 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.124776 161.6
[M+Na]+ 300.106718 171.7
[M-H]- 276.110224 162.1
[M+NH4]+ 295.151323 174.9
[M+K]+ 316.080658 167.2
[M+H-H2O]+ 260.114760 153.9
[M+HCOO]- 322.115701 178.2
[M+CH3COO]- 336.131351 172.2
[M+Na-2H]- 298.092166 161.9
[M]+ 277.11695142 161.2
[M]- 277.11804858 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