CID 481071

(+/-)-4-amino-1-[2-[n-(n'-benzyl-n'-tert-butoxycarbonyl-5-aminopentyl)-n-tert-butoxycarbonyl- 6-aminohexanyloxycarbonyloxymethyl]-1,3-oxathiolan-5-yl]-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C37H57N5O9S
SMILES
CC(C)(C)OC(=O)N(CCCCCCOC(=O)OC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)N)CCCCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C37H57N5O9S/c1-36(2,3)50-33(44)40(21-14-10-15-22-41(34(45)51-37(4,5)6)25-28-17-11-9-12-18-28)20-13-7-8-16-24-47-35(46)48-26-31-49-30(27-52-31)42-23-19-29(38)39-32(42)43/h9,11-12,17-19,23,30-31H,7-8,10,13-16,20-22,24-27H2,1-6H3,(H2,38,39,43)/t30-,31+/m1/s1
InChIKey
TVMNOAHHEBZQHW-JSOSNVBQSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

747.3877 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.39498 278.5
[M+Na]+ 770.37692 272.7
[M-H]- 746.38042 285.5
[M+NH4]+ 765.42152 272.4
[M+K]+ 786.35086 275.1
[M+H-H2O]+ 730.38496 267.2
[M+HCOO]- 792.38590 285.9
[M+CH3COO]- 806.40155 291.9
[M+Na-2H]- 768.36237 274.3
[M]+ 747.38715 290.9
[M]- 747.38825 290.9
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.