CID 3005920

1-(5-bromo-2-pyridyl)-3-[2-[4-[4-[3-[(2r,5s)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,6-dioxo-pyrimidin-1-yl]but-2-ynyl]piperazin-1-yl]ethyl]thiourea

Structural Information

Molecular Formula
C25H30BrN7O4S
SMILES
C1CN(CCN1CCNC(=S)NC2=NC=C(C=C2)Br)CC#CCN3C(=O)C=CN(C3=O)[C@H]4C=C[C@H](O4)CO
InChI
InChI=1S/C25H30BrN7O4S/c26-19-3-5-21(28-17-19)29-24(38)27-8-12-31-15-13-30(14-16-31)9-1-2-10-32-22(35)7-11-33(25(32)36)23-6-4-20(18-34)37-23/h3-7,11,17,20,23,34H,8-10,12-16,18H2,(H2,27,28,29,38)/t20-,23+/m0/s1
InChIKey
USINWHIXBWXWPS-NZQKXSOJSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[4-[4-[3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,6-dioxopyrimidin-1-yl]but-2-ynyl]piperazin-1-yl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

603.12634 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.13362 215.2
[M+Na]+ 626.11556 223.1
[M-H]- 602.11906 217.4
[M+NH4]+ 621.16016 214.3
[M+K]+ 642.08950 208.8
[M+H-H2O]+ 586.12360 203.8
[M+HCOO]- 648.12454 218.1
[M+CH3COO]- 662.14019 219.1
[M+Na-2H]- 624.10101 211.6
[M]+ 603.12579 225.0
[M]- 603.12689 225.0
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.