CID 480232

3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazolyl)propyl]-6-[4-(methoxysulfinyl)phenyl]-3-hydrothiopheno[3,2-d]pyrimidin-4-one

Structural Information

Molecular Formula
C25H21F2N5O4S2
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)SC(=C4)C5=CC=C(C=C5)S(=O)OC
InChI
InChI=1S/C25H21F2N5O4S2/c1-15(25(34,11-31-13-28-12-30-31)19-8-5-17(26)9-20(19)27)32-14-29-21-10-22(37-23(21)24(32)33)16-3-6-18(7-4-16)38(35)36-2/h3-10,12-15,34H,11H2,1-2H3/t15-,25-,38?/m1/s1
InChIKey
VZHAUXPVCSZGHR-PZEDRMFYSA-N
Compound name
methyl 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzenesulfinate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

557.1003 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.10758 223.6
[M+Na]+ 580.08952 234.8
[M-H]- 556.09302 229.8
[M+NH4]+ 575.13412 226.7
[M+K]+ 596.06346 227.0
[M+H-H2O]+ 540.09756 214.7
[M+HCOO]- 602.09850 228.0
[M+CH3COO]- 616.11415 230.2
[M+Na-2H]- 578.07497 220.3
[M]+ 557.09975 230.7
[M]- 557.10085 230.7
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.