CID 24892737

1-[2-[[[[3,4-dihydroxy-3-(hydroxymethyl)-2-methyl- tetrahydrofuran-5-yl]oxy-hydroxy-phosphinoyl]oxy-hydroxy- phosphinoyl]oxymethyl]-3-hydroxy-tetrahydrofuran-5-yl]-5-methyl- 1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C16H26N2O15P2
SMILES
C[C@H]1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)(CO)O
InChI
InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/t8-,9-,10+,11+,12-,14+,16+/m0/s1
InChIKey
LOULRGSWJAXPFN-JHJMUWKLSA-N
Compound name
[(2R,3R,4S,5S)-3,4-dihydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

548.0809 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.08818 200.3
[M+Na]+ 571.07012 203.9
[M-H]- 547.07362 197.7
[M+NH4]+ 566.11472 200.6
[M+K]+ 587.04406 202.3
[M+H-H2O]+ 531.07816 189.0
[M+HCOO]- 593.07910 203.3
[M+CH3COO]- 607.09475 235.6
[M+Na-2H]- 569.05557 203.8
[M]+ 548.08035 190.7
[M]- 548.08145 190.7
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

patents stripe