CID 135459779

Chembl2367979

Structural Information

Molecular Formula
C11H13N5O4
SMILES
C1=C([C@@H]([C@@H]([C@H]1N2C=NC3=C2N=C(NC3=O)N)O)O)CO
InChI
InChI=1S/C11H13N5O4/c12-11-14-9-6(10(20)15-11)13-3-16(9)5-1-4(2-17)7(18)8(5)19/h1,3,5,7-8,17-19H,2H2,(H3,12,14,15,20)/t5-,7-,8+/m0/s1
InChIKey
RJYMIXUQPYIHLP-APQOSEDMSA-N
Compound name
2-amino-9-[(1S,4S,5R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

279.09674 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10402 160.4
[M+Na]+ 302.08596 171.7
[M-H]- 278.08946 160.0
[M+NH4]+ 297.13056 173.1
[M+K]+ 318.05990 166.1
[M+H-H2O]+ 262.09400 153.2
[M+HCOO]- 324.09494 177.1
[M+CH3COO]- 338.11059 171.0
[M+Na-2H]- 300.07141 161.2
[M]+ 279.09619 159.6
[M]- 279.09729 159.6
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

No patent data available for this compound.