CID 135406905

Chembl179482

Structural Information

Molecular Formula
C11H14N4O4
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=CC3=C2N=C(NC3=O)N)CO
InChI
InChI=1S/C11H14N4O4/c12-11-13-8-6(9(18)14-11)1-2-15(8)10-7(17)3-5(4-16)19-10/h1-2,5,7,10,16-17H,3-4H2,(H3,12,13,14,18)/t5-,7+,10+/m0/s1
InChIKey
OOXYYRJQIYFARP-WVBSTYLSSA-N
Compound name
2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
Patents

266.1015 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10878 156.6
[M+Na]+ 289.09072 166.7
[M-H]- 265.09422 158.4
[M+NH4]+ 284.13532 170.3
[M+K]+ 305.06466 162.9
[M+H-H2O]+ 249.09876 149.6
[M+HCOO]- 311.09970 173.8
[M+CH3COO]- 325.11535 167.8
[M+Na-2H]- 287.07617 158.1
[M]+ 266.10095 155.8
[M]- 266.10205 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