CID 451957

Ddsan

Structural Information

Molecular Formula
C12H15N5O3
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C3=C(N=CN=C32)N)C(=O)N
InChI
InChI=1S/C12H15N5O3/c13-10-9-7(11(14)19)3-17(12(9)16-5-15-10)8-2-1-6(4-18)20-8/h3,5-6,8,18H,1-2,4H2,(H2,14,19)(H2,13,15,16)/t6-,8+/m0/s1
InChIKey
LUXJLFMVHQURFG-POYBYMJQSA-N
Compound name
4-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

277.1175 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.124776 160.3
[M+Na]+ 300.106718 169.0
[M-H]- 276.110224 164.0
[M+NH4]+ 295.151323 174.1
[M+K]+ 316.080658 166.3
[M+H-H2O]+ 260.114760 152.4
[M+HCOO]- 322.115701 179.6
[M+CH3COO]- 336.131351 171.5
[M+Na-2H]- 298.092166 161.5
[M]+ 277.11695142 159.5
[M]- 277.11804858 159.5
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