CID 5272842

1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-[[phenoxy(propylamino)phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-5-prop-1-ynyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C21H26N3O8P
SMILES
CCCNP(=O)(OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=C(C(=O)NC2=O)C#CC)O)O)OC3=CC=CC=C3
InChI
InChI=1S/C21H26N3O8P/c1-3-8-14-12-24(21(28)23-19(14)27)20-18(26)17(25)16(31-20)13-30-33(29,22-11-4-2)32-15-9-6-5-7-10-15/h5-7,9-10,12,16-18,20,25-26H,4,11,13H2,1-2H3,(H,22,29)(H,23,27,28)/t16-,17-,18+,20-,33?/m1/s1
InChIKey
YZWYKXPTDVKKIO-IAOQOWLKSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[phenoxy(propylamino)phosphoryl]oxymethyl]oxolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.14575 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.15303 204.7
[M+Na]+ 502.13497 210.7
[M-H]- 478.13847 204.5
[M+NH4]+ 497.17957 206.6
[M+K]+ 518.10891 207.0
[M+H-H2O]+ 462.14301 186.9
[M+HCOO]- 524.14395 217.8
[M+CH3COO]- 538.15960 234.5
[M+Na-2H]- 500.12042 200.7
[M]+ 479.14520 201.1
[M]- 479.14630 201.1
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.