CID 3000763

3'-deoxy-3'-c-(hydroxymethyl)thymidine

Structural Information

Molecular Formula
C11H16N2O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@H](O2)CO)CO
InChI
InChI=1S/C11H16N2O5/c1-6-3-13(11(17)12-10(6)16)9-2-7(4-14)8(5-15)18-9/h3,7-9,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
InChIKey
QWMUYDQSNZFVTG-DJLDLDEBSA-N
Compound name
1-[(2R,4S,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

31
Patents

256.10593 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11321 154.9
[M+Na]+ 279.09515 164.0
[M-H]- 255.09865 156.6
[M+NH4]+ 274.13975 168.1
[M+K]+ 295.06909 161.0
[M+H-H2O]+ 239.10319 148.1
[M+HCOO]- 301.10413 171.3
[M+CH3COO]- 315.11978 187.1
[M+Na-2H]- 277.08060 155.9
[M]+ 256.10538 154.7
[M]- 256.10648 154.7
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

patents stripe