CID 6483654

1-[(2r,4s,5s)-4-azido-5-[[[hydroxy-(4-nitrophenyl)methyl]-phenoxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C23H23N6O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C(C3=CC=C(C=C3)[N+](=O)[O-])O)OC4=CC=CC=C4)N=[N+]=[N-]
InChI
InChI=1S/C23H23N6O9P/c1-14-12-28(23(32)25-21(14)30)20-11-18(26-27-24)19(37-20)13-36-39(35,38-17-5-3-2-4-6-17)22(31)15-7-9-16(10-8-15)29(33)34/h2-10,12,18-20,22,31H,11,13H2,1H3,(H,25,30,32)/t18-,19+,20+,22?,39?/m0/s1
InChIKey
NMYJRCKWWXGBSF-DMAQTCEISA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-[[[hydroxy-(4-nitrophenyl)methyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.1264 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.13368 218.1
[M+Na]+ 581.11562 216.6
[M-H]- 557.11912 227.9
[M+NH4]+ 576.16022 216.2
[M+K]+ 597.08956 206.9
[M+H-H2O]+ 541.12366 211.8
[M+HCOO]- 603.12460 242.4
[M+CH3COO]- 617.14025 240.2
[M+Na-2H]- 579.10107 226.6
[M]+ 558.12585 214.1
[M]- 558.12695 214.1
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.