CID 5278830

[[(2r,3s,4r,5r)-5-(5,8-dioxo-6,7-dihydro-4h-imidazo[4,5-e][1,2,4]triazepin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

Molecular Formula
C10H16N5O15P3
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C(=O)NNC(=O)N2
InChI
InChI=1S/C10H16N5O15P3/c16-5-3(1-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(6(5)17)15-2-11-7-4(15)8(18)13-14-10(19)12-7/h2-3,5-6,9,16-17H,1H2,(H,13,18)(H,23,24)(H,25,26)(H2,12,14,19)(H2,20,21,22)/t3-,5-,6-,9-/m1/s1
InChIKey
RIIAYTHWCIBBHI-UUOKFMHZSA-N
Compound name
[[(2R,3S,4R,5R)-5-(5,8-dioxo-6,7-dihydro-4H-imidazo[4,5-e][1,2,4]triazepin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.9856 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.99288 193.7
[M+Na]+ 561.97482 189.9
[M-H]- 537.97832 182.6
[M+NH4]+ 557.01942 188.0
[M+K]+ 577.94876 179.5
[M+H-H2O]+ 521.98286 175.4
[M+HCOO]- 583.98380 190.9
[M+CH3COO]- 597.99945 228.4
[M+Na-2H]- 559.96027 179.8
[M]+ 538.98505 172.3
[M]- 538.98615 172.3
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.