CID 3005922

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

Structural Information

Molecular Formula
C25H34BrN7O4S
SMILES
CC1=CN(C(=O)N(C1=O)CCCN2CCN(CC2)CCNC(=S)NC3=NC=C(C=C3)Br)[C@H]4C=C[C@H](O4)CO
InChI
InChI=1S/C25H34BrN7O4S/c1-18-16-33(22-6-4-20(17-34)37-22)25(36)32(23(18)35)9-2-8-30-11-13-31(14-12-30)10-7-27-24(38)29-21-5-3-19(26)15-28-21/h3-6,15-16,20,22,34H,2,7-14,17H2,1H3,(H2,27,28,29,38)/t20-,22+/m0/s1
InChIKey
CLLKSSDDLGIAIF-RBBKRZOGSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[4-[3-[3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-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

607.15765 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.16493 221.6
[M+Na]+ 630.14687 228.2
[M-H]- 606.15037 229.3
[M+NH4]+ 625.19147 221.9
[M+K]+ 646.12081 214.3
[M+H-H2O]+ 590.15491 217.0
[M+HCOO]- 652.15585 227.4
[M+CH3COO]- 666.17150 252.9
[M+Na-2H]- 628.13232 218.8
[M]+ 607.15710 240.5
[M]- 607.15820 240.5
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.