CID 3013613

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

Structural Information

Molecular Formula
C12H18F2N5O11P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C(F)(F)P(=O)(O)OP(=O)(C)O)O)N=[N+]=[N-]
InChI
InChI=1S/C12H18F2N5O11P3/c1-6-4-19(11(21)16-10(6)20)9-3-7(17-18-15)8(29-9)5-28-32(24,25)12(13,14)33(26,27)30-31(2,22)23/h4,7-9H,3,5H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,16,20,21)/t7-,8+,9+/m0/s1
InChIKey
IIBUPCCUEQEFOK-DJLDLDEBSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[difluoro-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.0184 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.02568 210.7
[M+Na]+ 562.00762 222.9
[M-H]- 538.01112 225.8
[M+NH4]+ 557.05222 220.9
[M+K]+ 577.98156 207.8
[M+H-H2O]+ 522.01566 180.2
[M+HCOO]- 584.01660 243.4
[M+CH3COO]- 598.03225 235.6
[M+Na-2H]- 559.99307 217.9
[M]+ 539.01785 202.4
[M]- 539.01895 202.4
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

No patent data available for this compound.