CID 5742941

(s)-2-[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-(2,2,2-trichloro-ethoxy)-phosphorylamino]-3-methyl-butyric acid methyl ester

Structural Information

Molecular Formula
C18H26Cl3N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C(C)C)C(=O)OC)OCC(Cl)(Cl)Cl)N=[N+]=[N-]
InChI
InChI=1S/C18H26Cl3N6O8P/c1-9(2)14(16(29)32-4)25-36(31,34-8-18(19,20)21)33-7-12-11(24-26-22)5-13(35-12)27-6-10(3)15(28)23-17(27)30/h6,9,11-14H,5,7-8H2,1-4H3,(H,25,31)(H,23,28,30)/t11-,12+,13+,14-,36?/m0/s1
InChIKey
IRBAOVJMLNXYLR-JNVRITBNSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.0615 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.06878 226.0
[M+Na]+ 613.05072 227.8
[M-H]- 589.05422 230.1
[M+NH4]+ 608.09532 238.5
[M+K]+ 629.02466 223.0
[M+H-H2O]+ 573.05876 221.8
[M+HCOO]- 635.05970 248.3
[M+CH3COO]- 649.07535 250.5
[M+Na-2H]- 611.03617 228.5
[M]+ 590.06095 231.8
[M]- 590.06205 231.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.