CID 474665

1-[(2s,4r,5r)-5-[[amino-[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]oxymethyl]-4-azido-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C20H26N11O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N)OC[C@H]3[C@@H](C[C@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-])N=[N+]=[N-]
InChI
InChI=1S/C20H26N11O9P/c1-9-5-30(19(34)24-17(9)32)15-3-11(26-28-21)13(39-15)7-37-41(23,36)38-8-14-12(27-29-22)4-16(40-14)31-6-10(2)18(33)25-20(31)35/h5-6,11-16H,3-4,7-8H2,1-2H3,(H2,23,36)(H,24,32,34)(H,25,33,35)/t11-,12+,13+,14-,15+,16-,41?
InChIKey
YZBROBHYKXXEQN-HVHQDXGRSA-N
Compound name
1-[(2S,4R,5R)-5-[[amino-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]-4-azidooxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

595.1653 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.17258 229.4
[M+Na]+ 618.15452 232.9
[M-H]- 594.15802 226.9
[M+NH4]+ 613.19912 232.8
[M+K]+ 634.12846 235.0
[M+H-H2O]+ 578.16256 219.2
[M+HCOO]- 640.16350 234.4
[M+CH3COO]- 654.17915 257.7
[M+Na-2H]- 616.13997 257.1
[M]+ 595.16475 265.0
[M]- 595.16585 265.0
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.