CID 3013607

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

Structural Information

Molecular Formula
C12H18F2N5O12P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)OC)O)N=[N+]=[N-]
InChI
InChI=1S/C12H18F2N5O12P3/c1-6-4-19(11(21)16-10(6)20)9-3-7(17-18-15)8(30-9)5-29-34(26,27)31-33(24,25)12(13,14)32(22,23)28-2/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
OAZBNQRCWKRTFB-DJLDLDEBSA-N
Compound name
[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[difluoro-[hydroxy(methoxy)phosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.0133 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.02058 214.7
[M+Na]+ 578.00252 226.2
[M-H]- 554.00602 230.2
[M+NH4]+ 573.04712 225.4
[M+K]+ 593.97646 211.2
[M+H-H2O]+ 538.01056 184.2
[M+HCOO]- 600.01150 246.9
[M+CH3COO]- 614.02715 238.0
[M+Na-2H]- 575.98797 219.6
[M]+ 555.01275 207.0
[M]- 555.01385 207.0
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.