CID 135542173

Dgggg, phosphorothioate

Structural Information

Molecular Formula
C40H49N20O19P3S3
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6CO)N7C=NC8=C7N=C(NC8=O)N)N9C=NC1=C9N=C(NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)S)O
InChI
InChI=1S/C40H49N20O19P3S3/c41-37-49-29-25(33(63)53-37)45-9-57(29)21-1-13(62)18(74-21)6-70-80(67,83)78-15-3-23(59-11-47-27-31(59)51-39(43)55-35(27)65)76-20(15)8-72-82(69,85)79-16-4-24(60-12-48-28-32(60)52-40(44)56-36(28)66)75-19(16)7-71-81(68,84)77-14-2-22(73-17(14)5-61)58-10-46-26-30(58)50-38(42)54-34(26)64/h9-24,61-62H,1-8H2,(H,67,83)(H,68,84)(H,69,85)(H3,41,49,53,63)(H3,42,50,54,64)(H3,43,51,55,65)(H3,44,52,56,66)
InChIKey
OHXADGXRVDQWLN-UHFFFAOYSA-N
Compound name
2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1302.1858 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1303.1931 259.5
[M+Na]+ 1325.1750 273.4
[M-H]- 1301.1785 253.2
[M+NH4]+ 1320.2196 262.9
[M+K]+ 1341.1490 271.7
[M+H-H2O]+ 1285.1831 254.4
[M+HCOO]- 1347.1840 263.3
[M+CH3COO]- 1361.1997 265.2
[M+Na-2H]- 1323.1605 244.6
[M]+ 1302.1853 278.1
[M]- 1302.1863 278.1
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.