CID 486174

[(3ar,4r,6r,6ar)-6-(hydroxymethyl)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid

Structural Information

Molecular Formula
C11H15N2O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OC(O3)P(=O)(O)O
InChI
InChI=1S/C11H15N2O9P/c1-4-2-13(10(16)12-8(4)15)9-7-6(5(3-14)20-9)21-11(22-7)23(17,18)19/h2,5-7,9,11,14H,3H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6-,7-,9-,11?/m1/s1
InChIKey
LYBJKIVVUJIATM-WHPDQWFWSA-N
Compound name
[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0515 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.05878 174.0
[M+Na]+ 373.04072 181.6
[M-H]- 349.04422 175.8
[M+NH4]+ 368.08532 182.5
[M+K]+ 389.01466 182.7
[M+H-H2O]+ 333.04876 167.3
[M+HCOO]- 395.04970 189.7
[M+CH3COO]- 409.06535 202.8
[M+Na-2H]- 371.02617 173.4
[M]+ 350.05095 176.8
[M]- 350.05205 176.8
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.