CID 3005916

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

Structural Information

Molecular Formula
C24H32BrN7O4S
SMILES
C1CN(CCN1CCCN2C(=O)C=CN(C2=O)[C@H]3C=C[C@H](O3)CO)CCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C24H32BrN7O4S/c25-18-2-4-20(27-16-18)28-23(37)26-7-11-30-14-12-29(13-15-30)8-1-9-31-21(34)6-10-32(24(31)35)22-5-3-19(17-33)36-22/h2-6,10,16,19,22,33H,1,7-9,11-15,17H2,(H2,26,27,28,37)/t19-,22+/m0/s1
InChIKey
YJZKEXYPWQBUMX-SIKLNZKXSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[4-[3-[3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,6-dioxopyrimidin-1-yl]propyl]piperazin-1-yl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.14197 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.14925 216.2
[M+Na]+ 616.13119 222.5
[M-H]- 592.13469 223.8
[M+NH4]+ 611.17579 216.8
[M+K]+ 632.10513 208.8
[M+H-H2O]+ 576.13923 211.6
[M+HCOO]- 638.14017 222.4
[M+CH3COO]- 652.15582 249.0
[M+Na-2H]- 614.11664 214.6
[M]+ 593.14142 234.4
[M]- 593.14252 234.4
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.