CID 3012255

4(1h)-pyrimidinone, 1-(2-deoxy-b-d-erythro-pentofuranosyl)-2,3-dihydro-5-iodo-2-thioxo-

Structural Information

Molecular Formula
C9H11IN2O4S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=S)I)CO)O
InChI
InChI=1S/C9H11IN2O4S/c10-4-2-12(9(17)11-8(4)15)7-1-5(14)6(3-13)16-7/h2,5-7,13-14H,1,3H2,(H,11,15,17)/t5-,6+,7+/m0/s1
InChIKey
YOQZPWSHFFIMHZ-RRKCRQDMSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.94843 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.95571 164.1
[M+Na]+ 392.93765 166.9
[M-H]- 368.94115 159.2
[M+NH4]+ 387.98225 173.1
[M+K]+ 408.91159 168.6
[M+H-H2O]+ 352.94569 154.6
[M+HCOO]- 414.94663 171.4
[M+CH3COO]- 428.96228 193.7
[M+Na-2H]- 390.92310 151.2
[M]+ 369.94788 161.5
[M]- 369.94898 161.5
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

No patent data available for this compound.