CID 5274290

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

Structural Information

Molecular Formula
C14H20IN3O5
SMILES
CCCCC(=O)NC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O
InChI
InChI=1S/C14H20IN3O5/c1-2-3-4-11(20)16-6-10-9(19)5-12(23-10)18-7-8(15)13(21)17-14(18)22/h7,9-10,12,19H,2-6H2,1H3,(H,16,20)(H,17,21,22)/t9-,10+,12+/m0/s1
InChIKey
PCCIVTGYZUSVRR-HOSYDEDBSA-N
Compound name
N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.04477 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.05205 187.3
[M+Na]+ 460.03399 187.1
[M-H]- 436.03749 182.8
[M+NH4]+ 455.07859 193.0
[M+K]+ 476.00793 189.9
[M+H-H2O]+ 420.04203 175.6
[M+HCOO]- 482.04297 199.1
[M+CH3COO]- 496.05862 213.2
[M+Na-2H]- 458.01944 174.2
[M]+ 437.04422 185.1
[M]- 437.04532 185.1
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.