CID 138678522

Schembl21050279

Structural Information

Molecular Formula
C12H14N6O3
SMILES
C1[C@H](C[C@]([C@@H]1O)(CO)C#N)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C12H14N6O3/c13-3-12(4-19)2-6(1-7(12)20)18-5-15-8-9(18)16-11(14)17-10(8)21/h5-7,19-20H,1-2,4H2,(H3,14,16,17,21)/t6-,7-,12-/m1/s1
InChIKey
XKYUBNABHVLJJT-NQYJQULFSA-N
Compound name
(1R,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

290.11273 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12001 162.9
[M+Na]+ 313.10195 174.5
[M-H]- 289.10545 161.2
[M+NH4]+ 308.14655 175.3
[M+K]+ 329.07589 167.8
[M+H-H2O]+ 273.10999 148.2
[M+HCOO]- 335.11093 175.6
[M+CH3COO]- 349.12658 171.3
[M+Na-2H]- 311.08740 164.1
[M]+ 290.11218 155.8
[M]- 290.11328 155.8
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