CID 472694

Octyl bis[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphorylformate

Structural Information

Molecular Formula
C29H41N10O11P
SMILES
CCCCCCCCOC(=O)P(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-]
InChI
InChI=1S/C29H41N10O11P/c1-4-5-6-7-8-9-10-46-29(44)51(45,47-15-21-19(34-36-30)11-23(49-21)38-13-17(2)25(40)32-27(38)42)48-16-22-20(35-37-31)12-24(50-22)39-14-18(3)26(41)33-28(39)43/h13-14,19-24H,4-12,15-16H2,1-3H3,(H,32,40,42)(H,33,41,43)/t19-,20-,21+,22+,23+,24+/m0/s1
InChIKey
MAANISVQPWDXHG-ZJCHSKCTSA-N
Compound name
octyl bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphorylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.2694 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.27668 251.3
[M+Na]+ 759.25862 254.7
[M-H]- 735.26212 250.1
[M+NH4]+ 754.30322 254.7
[M+K]+ 775.23256 253.6
[M+H-H2O]+ 719.26666 240.5
[M+HCOO]- 781.26760 255.9
[M+CH3COO]- 795.28325 280.8
[M+Na-2H]- 757.24407 278.7
[M]+ 736.26885 286.5
[M]- 736.26995 286.5
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.