CID 488241

[1-[1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]-2-iodo-ethyl]cyanamide

Structural Information

Molecular Formula
C12H15IN4O6
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)C(CI)NC#N
InChI
InChI=1S/C12H15IN4O6/c13-1-6(15-4-14)5-2-17(12(22)16-10(5)21)11-9(20)8(19)7(3-18)23-11/h2,6-9,11,15,18-20H,1,3H2,(H,16,21,22)/t6?,7-,8-,9+,11-/m1/s1
InChIKey
JMYZFICUJFUOFR-SACKOADKSA-N
Compound name
[1-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.00363 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.01091 184.9
[M+Na]+ 460.99285 186.6
[M-H]- 436.99635 178.2
[M+NH4]+ 456.03745 188.4
[M+K]+ 476.96679 189.1
[M+H-H2O]+ 421.00089 167.7
[M+HCOO]- 483.00183 191.9
[M+CH3COO]- 497.01748 218.9
[M+Na-2H]- 458.97830 172.5
[M]+ 438.00308 176.1
[M]- 438.00418 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.