CID 6476303

[2-(6-amino-purin-7-yl)-ethoxymethyl]-phosphonic acid, mono-(5-(6-amino-purin-9-yl)-2-{[2-(3,4-dimethoxy-5-oxo-5h-furan-2-ylidene)-ethoxy]-hydroxy-phosphoryloxymethyl}-4-hydroxy-tetrahydro-furan-3-yl) ester

Structural Information

Molecular Formula
C26H32N10O14P2
SMILES
COC\1=C(C(=O)O/C1=C\COP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(COCCN5C=NC6=NC=NC(=C65)N)O)OC
InChI
InChI=1S/C26H32N10O14P2/c1-43-19-13(49-26(38)20(19)44-2)3-5-46-52(41,42)47-7-14-18(17(37)25(48-14)36-11-33-15-21(27)29-9-32-24(15)36)50-51(39,40)12-45-6-4-35-10-34-23-16(35)22(28)30-8-31-23/h3,8-11,14,17-18,25,37H,4-7,12H2,1-2H3,(H,39,40)(H,41,42)(H2,27,29,32)(H2,28,30,31)/b13-3-
InChIKey
HRNZSLZWPJVLQM-DXNYSGJVSA-N
Compound name
[5-(6-aminopurin-9-yl)-2-[[[(2Z)-2-(3,4-dimethoxy-5-oxofuran-2-ylidene)ethoxy]-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-[2-(6-aminopurin-7-yl)ethoxymethyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.1575 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.16478 239.5
[M+Na]+ 793.14672 245.3
[M-H]- 769.15022 231.0
[M+NH4]+ 788.19132 239.0
[M+K]+ 809.12066 243.2
[M+H-H2O]+ 753.15476 225.0
[M+HCOO]- 815.15570 240.4
[M+CH3COO]- 829.17135 244.0
[M+Na-2H]- 791.13217 222.6
[M]+ 770.15695 240.3
[M]- 770.15805 240.3
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.