CID 3011898

443642-46-4

Structural Information

Molecular Formula
C12H15ClN4O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)Cl)CO)O)O
InChI
InChI=1S/C12H15ClN4O4/c1-12(20)8(19)6(3-18)21-11(12)17-2-5(13)7-9(14)15-4-16-10(7)17/h2,4,6,8,11,18-20H,3H2,1H3,(H2,14,15,16)/t6-,8-,11-,12-/m1/s1
InChIKey
YHGONMJQXOIGJS-YUTYNTIBSA-N
Compound name
(2R,3R,4R,5R)-2-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

161
Patents

314.0782 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08548 166.8
[M+Na]+ 337.06742 178.7
[M-H]- 313.07092 169.0
[M+NH4]+ 332.11202 181.9
[M+K]+ 353.04136 174.1
[M+H-H2O]+ 297.07546 161.1
[M+HCOO]- 359.07640 178.9
[M+CH3COO]- 373.09205 178.0
[M+Na-2H]- 335.05287 168.2
[M]+ 314.07765 169.8
[M]- 314.07875 169.8
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