CID 99681

5,6-dihydro-5-azacytidine

Structural Information

Molecular Formula
C8H14N4O5
SMILES
C1N=C(NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
InChI
InChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/t3-,4-,5-,6-/m1/s1
InChIKey
LJIRBXZDQGQUOO-KVTDHHQDSA-N
Compound name
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

40
References

14160
Patents

246.09642 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10370 155.5
[M+Na]+ 269.08564 162.2
[M-H]- 245.08914 153.7
[M+NH4]+ 264.13024 166.1
[M+K]+ 285.05958 159.5
[M+H-H2O]+ 229.09368 148.0
[M+HCOO]- 291.09462 167.3
[M+CH3COO]- 305.11027 185.6
[M+Na-2H]- 267.07109 154.8
[M]+ 246.09587 149.2
[M]- 246.09697 149.2
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