CID 512656

Chembl299135

Structural Information

Molecular Formula
C11H13N5O2
SMILES
CC1=C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C11H13N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h2-4,6,8-9,17-18H,1H3,(H2,12,13,14)/t6-,8-,9+/m1/s1
InChIKey
PHUOJWOHGMYMJL-VDAHYXPESA-N
Compound name
(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-methylcyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

247.10692 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11420 154.3
[M+Na]+ 270.09614 166.0
[M-H]- 246.09964 156.0
[M+NH4]+ 265.14074 169.8
[M+K]+ 286.07008 161.1
[M+H-H2O]+ 230.10418 146.4
[M+HCOO]- 292.10512 173.6
[M+CH3COO]- 306.12077 166.2
[M+Na-2H]- 268.08159 156.4
[M]+ 247.10637 154.6
[M]- 247.10747 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