CID 5276959

1-[3-c-ethynyl-.beta.-d-allo-hexofuranosyl]cytosine

Structural Information

Molecular Formula
C12H15N3O6
SMILES
C#C[C@@]1([C@H]([C@@H](O[C@@H]1[C@@H](CO)O)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C12H15N3O6/c1-2-12(20)8(18)10(21-9(12)6(17)5-16)15-4-3-7(13)14-11(15)19/h1,3-4,6,8-10,16-18,20H,5H2,(H2,13,14,19)/t6-,8+,9-,10-,12+/m1/s1
InChIKey
ISNHSTYWDWZDLV-FPVTVEMFSA-N
Compound name
4-amino-1-[(2R,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.0961 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10338 164.3
[M+Na]+ 320.08532 173.8
[M-H]- 296.08882 162.3
[M+NH4]+ 315.12992 174.4
[M+K]+ 336.05926 170.2
[M+H-H2O]+ 280.09336 151.7
[M+HCOO]- 342.09430 173.1
[M+CH3COO]- 356.10995 201.8
[M+Na-2H]- 318.07077 163.5
[M]+ 297.09555 156.7
[M]- 297.09665 156.7
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

No patent data available for this compound.