CID 135410939

Psgggg

Structural Information

Molecular Formula
C40H50N20O21P4S4
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=O)(OC6CC(OC6COP(=S)(O)O)N7C=NC8=C7N=C(NC8=O)N)S)N9C=NC1=C9N=C(NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C40H50N20O21P4S4/c41-37-49-29-25(33(62)53-37)45-9-57(29)21-1-13(61)17(75-21)5-72-83(68,87)80-15-3-23(59-11-47-27-31(59)51-39(43)55-35(27)64)77-19(15)7-74-85(70,89)81-16-4-24(60-12-48-28-32(60)52-40(44)56-36(28)65)78-20(16)8-73-84(69,88)79-14-2-22(76-18(14)6-71-82(66,67)86)58-10-46-26-30(58)50-38(42)54-34(26)63/h9-24,61H,1-8H2,(H,68,87)(H,69,88)(H,70,89)(H2,66,67,86)(H3,41,49,53,62)(H3,42,50,54,63)(H3,43,51,55,64)(H3,44,52,56,65)
InChIKey
PIGIOEKEZBYXKF-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-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1398.1293 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1399.1366 273.5
[M+Na]+ 1421.1185 288.8
[M-H]- 1397.1220 269.0
[M+NH4]+ 1416.1631 277.5
[M+K]+ 1437.0925 284.9
[M+H-H2O]+ 1381.1266 269.4
[M+HCOO]- 1443.1275 277.6
[M+CH3COO]- 1457.1432 279.1
[M+Na-2H]- 1419.1040 260.2
[M]+ 1398.1288 291.1
[M]- 1398.1298 291.1
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.