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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.