CID 3005917

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]butyl]piperazin-1-yl]ethyl]thiourea

Structural Information

Molecular Formula
C25H34BrN7O4S
SMILES
C1CN(CCN1CCCCN2C(=O)C=CN(C2=O)[C@H]3C=C[C@H](O3)CO)CCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C25H34BrN7O4S/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,1-2,8-10,12-16,18H2,(H2,27,28,29,38)/t20-,23+/m0/s1
InChIKey
SVOYRMDRYPDKIR-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]butyl]piperazin-1-yl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

607.15765 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.16493 219.8
[M+Na]+ 630.14687 225.6
[M-H]- 606.15037 227.2
[M+NH4]+ 625.19147 219.8
[M+K]+ 646.12081 211.8
[M+H-H2O]+ 590.15491 215.0
[M+HCOO]- 652.15585 225.6
[M+CH3COO]- 666.17150 251.6
[M+Na-2H]- 628.13232 217.8
[M]+ 607.15710 238.2
[M]- 607.15820 238.2
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.