CID 3012043

2,4(1h,3h)-pyrimidinedione, 1-[5-o-[(4-carboxycyclohexyl)carbonyl]-2-deoxy-.beta.-d-erythro-pentofuranosyl]-5-(2-thienyl)-

Structural Information

Molecular Formula
C21H24N2O8S
SMILES
C1CC(CCC1C(=O)O)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C4=CC=CS4)O
InChI
InChI=1S/C21H24N2O8S/c24-14-8-17(23-9-13(16-2-1-7-32-16)18(25)22-21(23)29)31-15(14)10-30-20(28)12-5-3-11(4-6-12)19(26)27/h1-2,7,9,11-12,14-15,17,24H,3-6,8,10H2,(H,26,27)(H,22,25,29)/t11?,12?,14-,15+,17+/m0/s1
InChIKey
PWHFOTYOFLMGRF-ASHQXYPQSA-N
Compound name
4-[[(2R,3S,5R)-5-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.12534 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.13262 203.6
[M+Na]+ 487.11456 207.3
[M-H]- 463.11806 211.0
[M+NH4]+ 482.15916 209.1
[M+K]+ 503.08850 204.7
[M+H-H2O]+ 447.12260 196.9
[M+HCOO]- 509.12354 210.3
[M+CH3COO]- 523.13919 222.8
[M+Na-2H]- 485.10001 195.5
[M]+ 464.12479 203.4
[M]- 464.12589 203.4
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.