CID 5274291

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

Structural Information

Molecular Formula
C16H16IN3O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CNC(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C16H16IN3O5/c17-10-8-20(16(24)19-15(10)23)13-6-11(21)12(25-13)7-18-14(22)9-4-2-1-3-5-9/h1-5,8,11-13,21H,6-7H2,(H,18,22)(H,19,23,24)/t11-,12+,13+/m0/s1
InChIKey
HVZIKAKVZUTYSG-YNEHKIRRSA-N
Compound name
N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.01346 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.02074 189.6
[M+Na]+ 480.00268 189.6
[M-H]- 456.00618 188.2
[M+NH4]+ 475.04728 193.9
[M+K]+ 495.97662 191.7
[M+H-H2O]+ 440.01072 176.8
[M+HCOO]- 502.01166 202.0
[M+CH3COO]- 516.02731 215.3
[M+Na-2H]- 477.98813 177.9
[M]+ 457.01291 185.6
[M]- 457.01401 185.6
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.