CID 3005919

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

Structural Information

Molecular Formula
C25H34BrN7O5S
SMILES
C1CN(CCN1CCNC(=S)NC2=NC=C(C=C2)Br)CCOCCN3C(=O)C=CN(C3=O)[C@H]4C=C[C@H](O4)CO
InChI
InChI=1S/C25H34BrN7O5S/c26-19-1-3-21(28-17-19)29-24(39)27-6-8-30-9-11-31(12-10-30)13-15-37-16-14-32-22(35)5-7-33(25(32)36)23-4-2-20(18-34)38-23/h1-5,7,17,20,23,34H,6,8-16,18H2,(H2,27,28,29,39)/t20-,23+/m0/s1
InChIKey
NMNXYFYYKMMXHI-NZQKXSOJSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[4-[2-[2-[3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl]piperazin-1-yl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.1525 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.15978 220.5
[M+Na]+ 646.14172 225.8
[M-H]- 622.14522 227.8
[M+NH4]+ 641.18632 219.7
[M+K]+ 662.11566 212.8
[M+H-H2O]+ 606.14976 215.6
[M+HCOO]- 668.15070 226.5
[M+CH3COO]- 682.16635 253.7
[M+Na-2H]- 644.12717 219.0
[M]+ 623.15195 240.1
[M]- 623.15305 240.1
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.