CID 512637

1',5'-anhydro-2',3'-dideoxy-2'-(5-ethynyluracil-1-yl)-d-arabino-hexitol

Structural Information

Molecular Formula
C12H14N2O5
SMILES
C#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](OC2)CO)O
InChI
InChI=1S/C12H14N2O5/c1-2-7-4-14(12(18)13-11(7)17)8-3-9(16)10(5-15)19-6-8/h1,4,8-10,15-16H,3,5-6H2,(H,13,17,18)/t8-,9-,10+/m0/s1
InChIKey
HBUSXKISTZAAQX-LPEHRKFASA-N
Compound name
5-ethynyl-1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.09027 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09755 156.0
[M+Na]+ 289.07949 165.9
[M-H]- 265.08299 154.9
[M+NH4]+ 284.12409 165.0
[M+K]+ 305.05343 161.5
[M+H-H2O]+ 249.08753 142.1
[M+HCOO]- 311.08847 164.8
[M+CH3COO]- 325.10412 196.5
[M+Na-2H]- 287.06494 157.1
[M]+ 266.08972 147.9
[M]- 266.09082 147.9
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.