CID 3005965

1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-2-thioxo-pyrimidin-4-one

Structural Information

Molecular Formula
C9H11IN2O5S
SMILES
C1=C(C(=O)NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)I
InChI
InChI=1S/C9H11IN2O5S/c10-3-1-12(9(18)11-7(3)16)8-6(15)5(14)4(2-13)17-8/h1,4-6,8,13-15H,2H2,(H,11,16,18)/t4-,5-,6+,8-/m1/s1
InChIKey
OOERQNMQEFFJRI-MNCSTQPFSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-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

385.94333 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.95061 169.0
[M+Na]+ 408.93255 171.7
[M-H]- 384.93605 163.0
[M+NH4]+ 403.97715 176.7
[M+K]+ 424.90649 173.1
[M+H-H2O]+ 368.94059 159.7
[M+HCOO]- 430.94153 174.9
[M+CH3COO]- 444.95718 195.2
[M+Na-2H]- 406.91800 155.1
[M]+ 385.94278 166.3
[M]- 385.94388 166.3
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.