CID 135475808

[(2r,3r,4r,5r)-5-(2-amino-6-oxo-1h-purin-9-yl)-3-[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-3-methoxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

Structural Information

Molecular Formula
C21H30N8O14P2S
SMILES
CO[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)COP(=S)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3OC)N4C=NC5=C4N=C(NC5=O)N)COP(=O)(O)O
InChI
InChI=1S/C21H30N8O14P2S/c1-37-13-8(41-18(12(13)30)28-4-3-10(22)25-21(28)32)6-40-45(36,46)43-14-9(5-39-44(33,34)35)42-19(15(14)38-2)29-7-24-11-16(29)26-20(23)27-17(11)31/h3-4,7-9,12-15,18-19,30H,5-6H2,1-2H3,(H,36,46)(H2,22,25,32)(H2,33,34,35)(H3,23,26,27,31)/t8-,9-,12-,13-,14-,15-,18-,19-,45?/m1/s1
InChIKey
FJPRGBFFGLJFDU-KASDDHHESA-N
Compound name
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.1077 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.11498 239.9
[M+Na]+ 735.09692 246.5
[M-H]- 711.10042 233.5
[M+NH4]+ 730.14152 240.4
[M+K]+ 751.07086 243.9
[M+H-H2O]+ 695.10496 227.1
[M+HCOO]- 757.10590 241.9
[M+CH3COO]- 771.12155 245.6
[M+Na-2H]- 733.08237 231.9
[M]+ 712.10715 243.0
[M]- 712.10825 243.0
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.