CID 486180

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

Structural Information

Molecular Formula
C11H16N3O8P
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC(=NC3=O)N)CO)P(=O)(O)O
InChI
InChI=1S/C11H16N3O8P/c1-11(23(17,18)19)21-7-5(4-15)20-9(8(7)22-11)14-3-2-6(12)13-10(14)16/h2-3,5,7-9,15H,4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t5-,7-,8-,9-,11?/m1/s1
InChIKey
HDJPWWULZIVIRM-LPQJYZDESA-N
Compound name
[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-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

349.0675 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07478 174.0
[M+Na]+ 372.05672 181.3
[M-H]- 348.06022 176.4
[M+NH4]+ 367.10132 184.6
[M+K]+ 388.03066 183.1
[M+H-H2O]+ 332.06476 167.3
[M+HCOO]- 394.06570 191.3
[M+CH3COO]- 408.08135 206.1
[M+Na-2H]- 370.04217 175.6
[M]+ 349.06695 176.2
[M]- 349.06805 176.2
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.