CID 512638

1',5'-anhydro-2',3'-dideoxy-2'-[5-(1-propynyl)uracil-1-yl)-d-arabino-hexitol

Structural Information

Molecular Formula
C13H16N2O5
SMILES
CC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](OC2)CO)O
InChI
InChI=1S/C13H16N2O5/c1-2-3-8-5-15(13(19)14-12(8)18)9-4-10(17)11(6-16)20-7-9/h5,9-11,16-17H,4,6-7H2,1H3,(H,14,18,19)/t9-,10-,11+/m0/s1
InChIKey
HXHSZXRAJSOPBL-GARJFASQSA-N
Compound name
1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.10593 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11321 160.2
[M+Na]+ 303.09515 169.8
[M-H]- 279.09865 159.0
[M+NH4]+ 298.13975 168.8
[M+K]+ 319.06909 165.2
[M+H-H2O]+ 263.10319 146.2
[M+HCOO]- 325.10413 168.7
[M+CH3COO]- 339.11978 198.6
[M+Na-2H]- 301.08060 160.8
[M]+ 280.10538 152.4
[M]- 280.10648 152.4
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.