CID 135482132

Chembl434340

Structural Information

Molecular Formula
C12H16N4O5
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC3=C2N=C(NC3=O)N)CO)O
InChI
InChI=1S/C12H16N4O5/c1-20-8-7(18)6(4-17)21-11(8)16-3-2-5-9(16)14-12(13)15-10(5)19/h2-3,6-8,11,17-18H,4H2,1H3,(H3,13,14,15,19)/t6-,7-,8-,11-/m1/s1
InChIKey
XYEPWVPUXZZYMN-KCGFPETGSA-N
Compound name
2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

296.11206 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11934 164.0
[M+Na]+ 319.10128 174.2
[M-H]- 295.10478 166.1
[M+NH4]+ 314.14588 176.6
[M+K]+ 335.07522 170.9
[M+H-H2O]+ 279.10932 157.1
[M+HCOO]- 341.11026 180.9
[M+CH3COO]- 355.12591 197.8
[M+Na-2H]- 317.08673 164.5
[M]+ 296.11151 165.4
[M]- 296.11261 165.4
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