CID 5274292

2,4(1h,3h)-pyrimidinedione, 1-[2,5-dideoxy-5-[(methylsulfonyl)amino]-b-d-erythro-pentofuranosyl]-5-iodo-

Structural Information

Molecular Formula
C10H14IN3O6S
SMILES
CS(=O)(=O)NC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O
InChI
InChI=1S/C10H14IN3O6S/c1-21(18,19)12-3-7-6(15)2-8(20-7)14-4-5(11)9(16)13-10(14)17/h4,6-8,12,15H,2-3H2,1H3,(H,13,16,17)/t6-,7+,8+/m0/s1
InChIKey
WDINLDVMPKZABR-XLPZGREQSA-N
Compound name
N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.9648 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.97208 181.9
[M+Na]+ 453.95402 183.6
[M-H]- 429.95752 178.1
[M+NH4]+ 448.99862 188.3
[M+K]+ 469.92796 186.3
[M+H-H2O]+ 413.96206 171.7
[M+HCOO]- 475.96300 190.1
[M+CH3COO]- 489.97865 207.3
[M+Na-2H]- 451.93947 170.8
[M]+ 430.96425 181.2
[M]- 430.96535 181.2
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

No patent data available for this compound.