CID 493553

3'-azido-2',3'-dideoxy-5-[n-9-[6-(3,5-dimethylphenylthio)-5-ethyl-1-(5-oxopentyl)uracil]-4,9-diaza-3-oxopentadecanyl]uridine

Structural Information

Molecular Formula
C35H47N9O8S
SMILES
CCC1=C(N(C(=O)NC1=O)CCCCC(=O)NCCCCNC(=O)CCC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO)N=[N+]=[N-])SC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C35H47N9O8S/c1-4-25-32(49)40-34(50)43(33(25)53-24-16-21(2)15-22(3)17-24)14-8-5-9-28(46)37-12-6-7-13-38-29(47)11-10-23-19-44(35(51)39-31(23)48)30-18-26(41-42-36)27(20-45)52-30/h15-17,19,26-27,30,45H,4-14,18,20H2,1-3H3,(H,37,46)(H,38,47)(H,39,48,51)(H,40,49,50)/t26-,27+,30+/m0/s1
InChIKey
GJIRSVMSHBWQPV-PVTPYKNESA-N
Compound name
N-[4-[3-[1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]butyl]-5-[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxopyrimidin-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

753.32684 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.33412 263.0
[M+Na]+ 776.31606 269.8
[M-H]- 752.31956 259.8
[M+NH4]+ 771.36066 266.4
[M+K]+ 792.29000 261.3
[M+H-H2O]+ 736.32410 248.2
[M+HCOO]- 798.32504 267.3
[M+CH3COO]- 812.34069 290.3
[M+Na-2H]- 774.30151 287.9
[M]+ 753.32629 302.0
[M]- 753.32739 302.0
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.