CID 135410937

Pgggg

Structural Information

Molecular Formula
C40H50N20O25P4
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)O)N7C=NC8=C7N=C(NC8=O)N)N9C=NC1=C9N=C(NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C40H50N20O25P4/c41-37-49-29-25(33(62)53-37)45-9-57(29)21-1-13(61)17(79-21)5-76-87(69,70)84-15-3-23(59-11-47-27-31(59)51-39(43)55-35(27)64)81-19(15)7-78-89(73,74)85-16-4-24(60-12-48-28-32(60)52-40(44)56-36(28)65)82-20(16)8-77-88(71,72)83-14-2-22(80-18(14)6-75-86(66,67)68)58-10-46-26-30(58)50-38(42)54-34(26)63/h9-24,61H,1-8H2,(H,69,70)(H,71,72)(H,73,74)(H2,66,67,68)(H3,41,49,53,62)(H3,42,50,54,63)(H3,43,51,55,64)(H3,44,52,56,65)
InChIKey
DCUUGOOUPIZVHC-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

1334.2207 Da
Monoisotopic Mass

-10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1335.2280 251.5
[M+Na]+ 1357.2099 260.4
[M-H]- 1333.2134 244.7
[M+NH4]+ 1352.2545 252.5
[M+K]+ 1373.1839 261.0
[M+H-H2O]+ 1317.2180 244.3
[M+HCOO]- 1379.2189 253.0
[M+CH3COO]- 1393.2346 255.2
[M+Na-2H]- 1355.1954 236.7
[M]+ 1334.2202 254.4
[M]- 1334.2212 254.4
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

patents stripe