CID 5276956

1-[3-c-ethynyl-4-c-(hydroxymethyl)-.beta.-d-erythropentofuranosyl]uracil

Structural Information

Molecular Formula
C12H14N2O7
SMILES
C#C[C@@]1([C@H]([C@@H](OC1(CO)CO)N2C=CC(=O)NC2=O)O)O
InChI
InChI=1S/C12H14N2O7/c1-2-12(20)8(18)9(21-11(12,5-15)6-16)14-4-3-7(17)13-10(14)19/h1,3-4,8-9,15-16,18,20H,5-6H2,(H,13,17,19)/t8-,9+,12-/m0/s1
InChIKey
LXLUTSZNAXLMLX-SBMIAAHKSA-N
Compound name
1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.0801 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08738 161.1
[M+Na]+ 321.06932 172.7
[M-H]- 297.07282 158.9
[M+NH4]+ 316.11392 173.1
[M+K]+ 337.04326 167.7
[M+H-H2O]+ 281.07736 149.9
[M+HCOO]- 343.07830 169.6
[M+CH3COO]- 357.09395 195.9
[M+Na-2H]- 319.05477 163.1
[M]+ 298.07955 155.5
[M]- 298.08065 155.5
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.