CID 5278278

Chembl425564

Structural Information

Molecular Formula
C11H14N6O5
SMILES
C1=C(C2=C(N=NN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N
InChI
InChI=1S/C11H14N6O5/c12-8-5-3(9(13)21)1-17(10(5)15-16-14-8)11-7(20)6(19)4(2-18)22-11/h1,4,6-7,11,18-20H,2H2,(H2,13,21)(H2,12,14,15)/t4-,6-,7-,11-/m1/s1
InChIKey
NKVRTOOPHXVBLS-RPKMEZRRSA-N
Compound name
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]triazine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.10257 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10985 167.5
[M+Na]+ 333.09179 176.7
[M-H]- 309.09529 168.4
[M+NH4]+ 328.13639 177.4
[M+K]+ 349.06573 174.0
[M+H-H2O]+ 293.09983 159.9
[M+HCOO]- 355.10077 182.9
[M+CH3COO]- 369.11642 204.2
[M+Na-2H]- 331.07724 167.1
[M]+ 310.10202 166.9
[M]- 310.10312 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.