CID 488947

5-iodo-6-methyl-1-(4-thio-.alpha.,l-lyxofuranosyl)uracil

Structural Information

Molecular Formula
C10H13IN2O5S
SMILES
CC1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@@H](S2)CO)O)O)I
InChI
InChI=1S/C10H13IN2O5S/c1-3-5(11)8(17)12-10(18)13(3)9-7(16)6(15)4(2-14)19-9/h4,6-7,9,14-16H,2H2,1H3,(H,12,17,18)/t4-,6+,7+,9+/m0/s1
InChIKey
UFGQIWUAMPNANV-PVGIZZKFSA-N
Compound name
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodo-6-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.95898 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.96626 171.0
[M+Na]+ 422.94820 173.8
[M-H]- 398.95170 164.5
[M+NH4]+ 417.99280 179.6
[M+K]+ 438.92214 174.4
[M+H-H2O]+ 382.95624 161.8
[M+HCOO]- 444.95718 177.2
[M+CH3COO]- 458.97283 199.1
[M+Na-2H]- 420.93365 155.8
[M]+ 399.95843 168.6
[M]- 399.95953 168.6
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.