CID 451956

D4toy

Structural Information

Molecular Formula
C12H11N5O2
SMILES
C1=C[C@@H](O[C@@H]1CO)N2C=C(C3=C(N=CN=C32)N)C#N
InChI
InChI=1S/C12H11N5O2/c13-3-7-4-17(9-2-1-8(5-18)19-9)12-10(7)11(14)15-6-16-12/h1-2,4,6,8-9,18H,5H2,(H2,14,15,16)/t8-,9+/m0/s1
InChIKey
MKPNXBOGNDTEQA-DTWKUNHWSA-N
Compound name
4-amino-7-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

257.09128 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09856 154.5
[M+Na]+ 280.08050 166.5
[M-H]- 256.08400 156.2
[M+NH4]+ 275.12510 167.6
[M+K]+ 296.05444 161.7
[M+H-H2O]+ 240.08854 139.1
[M+HCOO]- 302.08948 171.2
[M+CH3COO]- 316.10513 164.9
[M+Na-2H]- 278.06595 157.2
[M]+ 257.09073 150.5
[M]- 257.09183 150.5
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