CID 3005918

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

Structural Information

Molecular Formula
C27H38BrN7O4S
SMILES
C1CN(CCN1CCCCCCN2C(=O)C=CN(C2=O)[C@H]3C=C[C@H](O3)CO)CCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C27H38BrN7O4S/c28-21-5-7-23(30-19-21)31-26(40)29-10-14-33-17-15-32(16-18-33)11-3-1-2-4-12-34-24(37)9-13-35(27(34)38)25-8-6-22(20-36)39-25/h5-9,13,19,22,25,36H,1-4,10-12,14-18,20H2,(H2,29,30,31,40)/t22-,25+/m0/s1
InChIKey
PURULKBDXOKYDJ-WIOPSUGQSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[4-[6-[3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,6-dioxopyrimidin-1-yl]hexyl]piperazin-1-yl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.18896 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.19624 226.9
[M+Na]+ 658.17818 231.8
[M-H]- 634.18168 233.9
[M+NH4]+ 653.22278 225.8
[M+K]+ 674.15212 217.7
[M+H-H2O]+ 618.18622 221.8
[M+HCOO]- 680.18716 232.1
[M+CH3COO]- 694.20281 256.7
[M+Na-2H]- 656.16363 224.2
[M]+ 635.18841 245.8
[M]- 635.18951 245.8
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.