CID 11657362

N,n'-diphenyltetrahydropyrimidin-2-on-5-yl-3'-azido-3'-deoxythymidin-5'-yl succinate

Structural Information

Molecular Formula
C30H31N7O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCC(=O)OC3CN(C(=O)N(C3)C4=CC=CC=C4)C5=CC=CC=C5)N=[N+]=[N-]
InChI
InChI=1S/C30H31N7O8/c1-19-15-37(29(41)32-28(19)40)25-14-23(33-34-31)24(45-25)18-43-26(38)12-13-27(39)44-22-16-35(20-8-4-2-5-9-20)30(42)36(17-22)21-10-6-3-7-11-21/h2-11,15,22-25H,12-14,16-18H2,1H3,(H,32,40,41)/t23-,24+,25+/m0/s1
InChIKey
NIOPHHMJEWGCGI-ISJGIBHGSA-N
Compound name
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-(2-oxo-1,3-diphenyl-1,3-diazinan-5-yl) butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.2234 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.23068 244.1
[M+Na]+ 640.21262 243.8
[M-H]- 616.21612 255.7
[M+NH4]+ 635.25722 237.9
[M+K]+ 656.18656 235.4
[M+H-H2O]+ 600.22066 232.7
[M+HCOO]- 662.22160 258.1
[M+CH3COO]- 676.23725 261.5
[M+Na-2H]- 638.19807 243.5
[M]+ 617.22285 240.9
[M]- 617.22395 240.9
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.