CID 456259

1-(4-c-ethynyl-beta-d-arabino-pentofuranosyl)thymine

Structural Information

Molecular Formula
C12H14N2O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@](O2)(CO)C#C)O)O
InChI
InChI=1S/C12H14N2O6/c1-3-12(5-15)8(17)7(16)10(20-12)14-4-6(2)9(18)13-11(14)19/h1,4,7-8,10,15-17H,5H2,2H3,(H,13,18,19)/t7-,8-,10+,12+/m0/s1
InChIKey
MFSHZNIFIVZQFD-ZOWUKKRWSA-N
Compound name
1-[(2R,3S,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
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 158.0
[M+Na]+ 305.07439 169.8
[M-H]- 281.07789 156.8
[M+NH4]+ 300.11899 169.6
[M+K]+ 321.04833 165.2
[M+H-H2O]+ 265.08243 146.0
[M+HCOO]- 327.08337 167.6
[M+CH3COO]- 341.09902 197.0
[M+Na-2H]- 303.05984 158.2
[M]+ 282.08462 152.4
[M]- 282.08572 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.