CID 5274288

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

Structural Information

Molecular Formula
C13H18IN3O5
SMILES
CC(C)C(=O)NC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O
InChI
InChI=1S/C13H18IN3O5/c1-6(2)11(19)15-4-9-8(18)3-10(22-9)17-5-7(14)12(20)16-13(17)21/h5-6,8-10,18H,3-4H2,1-2H3,(H,15,19)(H,16,20,21)/t8-,9+,10+/m0/s1
InChIKey
RIRKQFHLRPMHAW-IVZWLZJFSA-N
Compound name
N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.0291 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.03638 182.1
[M+Na]+ 446.01832 182.1
[M-H]- 422.02182 178.0
[M+NH4]+ 441.06292 188.4
[M+K]+ 461.99226 185.7
[M+H-H2O]+ 406.02636 170.9
[M+HCOO]- 468.02730 193.5
[M+CH3COO]- 482.04295 211.4
[M+Na-2H]- 444.00377 168.6
[M]+ 423.02855 179.1
[M]- 423.02965 179.1
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.