CID 453820

3'-ureido-3'-deoxythymidine

Structural Information

Molecular Formula
C11H16N4O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)N
InChI
InChI=1S/C11H16N4O5/c1-5-3-15(11(19)14-9(5)17)8-2-6(13-10(12)18)7(4-16)20-8/h3,6-8,16H,2,4H2,1H3,(H3,12,13,18)(H,14,17,19)/t6-,7+,8+/m0/s1
InChIKey
VPQVLWCZGHVVOR-XLPZGREQSA-N
Compound name
[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.11206 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11934 162.6
[M+Na]+ 307.10128 170.2
[M-H]- 283.10478 165.3
[M+NH4]+ 302.14588 174.1
[M+K]+ 323.07522 167.7
[M+H-H2O]+ 267.10932 154.7
[M+HCOO]- 329.11026 181.1
[M+CH3COO]- 343.12591 199.5
[M+Na-2H]- 305.08673 162.8
[M]+ 284.11151 160.4
[M]- 284.11261 160.4
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.