CID 511664

[(2s,3r,5s)-3-(2-amino-3-methyl-butanoyl)oxy-5-(4-amino-2-oxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 2-amino-3-methyl-butanoate

Structural Information

Molecular Formula
C19H31N5O6
SMILES
CC(C)C(C(=O)OC[C@H]1[C@@H](C[C@H](O1)N2C=CC(=NC2=O)N)OC(=O)C(C(C)C)N)N
InChI
InChI=1S/C19H31N5O6/c1-9(2)15(21)17(25)28-8-12-11(30-18(26)16(22)10(3)4)7-14(29-12)24-6-5-13(20)23-19(24)27/h5-6,9-12,14-16H,7-8,21-22H2,1-4H3,(H2,20,23,27)/t11-,12+,14+,15?,16?/m1/s1
InChIKey
BPPMYUZIZUESBY-WMQZXVRPSA-N
Compound name
[(2S,3R,5S)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

26
Patents

425.22745 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.23473 203.1
[M+Na]+ 448.21667 204.7
[M-H]- 424.22017 206.5
[M+NH4]+ 443.26127 208.7
[M+K]+ 464.19061 206.0
[M+H-H2O]+ 408.22471 193.9
[M+HCOO]- 470.22565 217.2
[M+CH3COO]- 484.24130 237.6
[M+Na-2H]- 446.20212 194.7
[M]+ 425.22690 202.7
[M]- 425.22800 202.7
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.