CID 456906

2'-deoxy-5-nitro-4'-thiouridine

Structural Information

Molecular Formula
C9H11N3O6S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=C(C(=O)NC2=O)[N+](=O)[O-])CO)O
InChI
InChI=1S/C9H11N3O6S/c13-3-6-5(14)1-7(19-6)11-2-4(12(17)18)8(15)10-9(11)16/h2,5-7,13-14H,1,3H2,(H,10,15,16)/t5-,6+,7+/m0/s1
InChIKey
IAGKOEAPVAYACR-RRKCRQDMSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

289.03687 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04415 157.1
[M+Na]+ 312.02609 164.5
[M-H]- 288.02959 158.3
[M+NH4]+ 307.07069 169.4
[M+K]+ 328.00003 155.8
[M+H-H2O]+ 272.03413 155.1
[M+HCOO]- 334.03507 170.7
[M+CH3COO]- 348.05072 183.3
[M+Na-2H]- 310.01154 158.8
[M]+ 289.03632 154.2
[M]- 289.03742 154.2
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