CID 5276960

1-[6-deoxy-3-c-ethynyl-.beta.-d-allo-hexofuranosyl]uracil

Structural Information

Molecular Formula
C12H14N2O6
SMILES
C[C@H]([C@@H]1[C@@]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)(C#C)O)O
InChI
InChI=1S/C12H14N2O6/c1-3-12(19)8(17)10(20-9(12)6(2)15)14-5-4-7(16)13-11(14)18/h1,4-6,8-10,15,17,19H,2H3,(H,13,16,18)/t6-,8+,9-,10-,12+/m1/s1
InChIKey
ULUBRZKGTMPCCK-FPVTVEMFSA-N
Compound name
1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.08517 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09245 159.2
[M+Na]+ 305.07439 170.0
[M-H]- 281.07789 157.7
[M+NH4]+ 300.11899 170.4
[M+K]+ 321.04833 165.7
[M+H-H2O]+ 265.08243 147.0
[M+HCOO]- 327.08337 167.9
[M+CH3COO]- 341.09902 196.6
[M+Na-2H]- 303.05984 158.8
[M]+ 282.08462 152.6
[M]- 282.08572 152.6
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.