CID 5274289

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

Structural Information

Molecular Formula
C14H20IN3O5
SMILES
CC(C)CC(=O)NC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O
InChI
InChI=1S/C14H20IN3O5/c1-7(2)3-11(20)16-5-10-9(19)4-12(23-10)18-6-8(15)13(21)17-14(18)22/h6-7,9-10,12,19H,3-5H2,1-2H3,(H,16,20)(H,17,21,22)/t9-,10+,12+/m0/s1
InChIKey
BYCFBPBNLWPZIY-HOSYDEDBSA-N
Compound name
N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.04477 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.05205 186.8
[M+Na]+ 460.03399 186.4
[M-H]- 436.03749 182.5
[M+NH4]+ 455.07859 192.6
[M+K]+ 476.00793 189.8
[M+H-H2O]+ 420.04203 175.4
[M+HCOO]- 482.04297 197.8
[M+CH3COO]- 496.05862 214.2
[M+Na-2H]- 458.01944 172.8
[M]+ 437.04422 184.1
[M]- 437.04532 184.1
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.