CID 5274287

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

Structural Information

Molecular Formula
C12H16IN3O5
SMILES
CCC(=O)NC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O
InChI
InChI=1S/C12H16IN3O5/c1-2-9(18)14-4-8-7(17)3-10(21-8)16-5-6(13)11(19)15-12(16)20/h5,7-8,10,17H,2-4H2,1H3,(H,14,18)(H,15,19,20)/t7-,8+,10+/m0/s1
InChIKey
RJXCIAYIJXMCKM-QXFUBDJGSA-N
Compound name
N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.01346 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.02074 177.9
[M+Na]+ 432.00268 178.6
[M-H]- 408.00618 173.8
[M+NH4]+ 427.04728 184.8
[M+K]+ 447.97662 181.8
[M+H-H2O]+ 392.01072 166.6
[M+HCOO]- 454.01166 190.5
[M+CH3COO]- 468.02731 207.6
[M+Na-2H]- 429.98813 165.9
[M]+ 409.01291 175.1
[M]- 409.01401 175.1
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.