CID 3009330

[(2s,3r,5r)-2-hydroxymethyl-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-3-ylmethyl]-phosphonic acid diethyl ester

Structural Information

Molecular Formula
C15H25N2O7P
SMILES
CCOP(=O)(C[C@@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C)OCC
InChI
InChI=1S/C15H25N2O7P/c1-4-22-25(21,23-5-2)9-11-6-13(24-12(11)8-18)17-7-10(3)14(19)16-15(17)20/h7,11-13,18H,4-6,8-9H2,1-3H3,(H,16,19,20)/t11-,12+,13+/m0/s1
InChIKey
AKJFHBPMGJVTBL-YNEHKIRRSA-N
Compound name
1-[(2R,4R,5S)-4-(diethoxyphosphorylmethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

376.13992 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14720 185.1
[M+Na]+ 399.12914 191.6
[M-H]- 375.13264 186.2
[M+NH4]+ 394.17374 194.1
[M+K]+ 415.10308 190.5
[M+H-H2O]+ 359.13718 175.2
[M+HCOO]- 421.13812 205.4
[M+CH3COO]- 435.15377 212.7
[M+Na-2H]- 397.11459 182.8
[M]+ 376.13937 190.4
[M]- 376.14047 190.4
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

patents stripe