CID 5276961

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

Structural Information

Molecular Formula
C12H15N3O5
SMILES
C[C@H]([C@@H]1[C@@]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)(C#C)O)O
InChI
InChI=1S/C12H15N3O5/c1-3-12(19)8(17)10(20-9(12)6(2)16)15-5-4-7(13)14-11(15)18/h1,4-6,8-10,16-17,19H,2H3,(H2,13,14,18)/t6-,8+,9-,10-,12+/m1/s1
InChIKey
RDCQDUNSMGSBAA-FPVTVEMFSA-N
Compound name
4-amino-1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.10117 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10845 161.0
[M+Na]+ 304.09039 171.2
[M-H]- 280.09389 160.2
[M+NH4]+ 299.13499 172.5
[M+K]+ 320.06433 167.6
[M+H-H2O]+ 264.09843 148.4
[M+HCOO]- 326.09937 171.1
[M+CH3COO]- 340.11502 201.4
[M+Na-2H]- 302.07584 160.5
[M]+ 281.10062 153.8
[M]- 281.10172 153.8
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.