CID 15955862

[[[[(2s,3s,5r)-3-amino-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid

Structural Information

Molecular Formula
C11H18F2N3O11P3S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)N
InChI
InChI=1S/C11H18F2N3O11P3S/c1-5-3-16(10(18)15-9(5)17)8-2-6(14)7(26-8)4-25-30(24,31)27-29(22,23)11(12,13)28(19,20)21/h3,6-8H,2,4,14H2,1H3,(H,22,23)(H,24,31)(H,15,17,18)(H2,19,20,21)/t6-,7+,8+,30?/m0/s1
InChIKey
JFNSTHZTRJBYRK-YQYWLEPDSA-N
Compound name
[[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.9843 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.99158 199.9
[M+Na]+ 553.97352 210.8
[M-H]- 529.97702 201.2
[M+NH4]+ 549.01812 186.4
[M+K]+ 569.94746 202.3
[M+H-H2O]+ 513.98156 185.4
[M+HCOO]- 575.98250 211.3
[M+CH3COO]- 589.99815 232.9
[M+Na-2H]- 551.95897 206.7
[M]+ 530.98375 199.7
[M]- 530.98485 199.7
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

No patent data available for this compound.