CID 5273623

1-[(2r,3r,4r,5s)-4-(azidomethyl)-3-chloro-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C11H14ClN5O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)CN=[N+]=[N-])Cl
InChI
InChI=1S/C11H14ClN5O4/c1-5-3-17(11(20)15-9(5)19)10-8(12)6(2-14-16-13)7(4-18)21-10/h3,6-8,10,18H,2,4H2,1H3,(H,15,19,20)/t6-,7-,8-,10-/m1/s1
InChIKey
OFYCGBJTOMQMMB-FDDDBJFASA-N
Compound name
1-[(2R,3R,4R,5S)-4-(azidomethyl)-3-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.07343 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08071 171.8
[M+Na]+ 338.06265 180.4
[M-H]- 314.06615 177.1
[M+NH4]+ 333.10725 183.9
[M+K]+ 354.03659 171.6
[M+H-H2O]+ 298.07069 168.4
[M+HCOO]- 360.07163 191.2
[M+CH3COO]- 374.08728 201.6
[M+Na-2H]- 336.04810 176.5
[M]+ 315.07288 171.5
[M]- 315.07398 171.5
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.