CID 135410936

Gggg

Structural Information

Molecular Formula
C40H49N20O22P3
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6CO)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/C40H49N20O22P3/c41-37-49-29-25(33(63)53-37)45-9-57(29)21-1-13(62)18(77-21)6-73-83(67,68)81-15-3-23(59-11-47-27-31(59)51-39(43)55-35(27)65)79-20(15)8-75-85(71,72)82-16-4-24(60-12-48-28-32(60)52-40(44)56-36(28)66)78-19(16)7-74-84(69,70)80-14-2-22(76-17(14)5-61)58-10-46-26-30(58)50-38(42)54-34(26)64/h9-24,61-62H,1-8H2,(H,67,68)(H,69,70)(H,71,72)(H3,41,49,53,63)(H3,42,50,54,64)(H3,43,51,55,65)(H3,44,52,56,66)
InChIKey
IUHPMMLFTNIXHM-UHFFFAOYSA-N
Compound name
[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-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

1254.2543 Da
Monoisotopic Mass

-9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1255.2616 242.5
[M+Na]+ 1277.2435 251.1
[M-H]- 1253.2470 234.2
[M+NH4]+ 1272.2881 243.4
[M+K]+ 1293.2175 253.0
[M+H-H2O]+ 1237.2516 235.0
[M+HCOO]- 1299.2525 244.1
[M+CH3COO]- 1313.2682 246.6
[M+Na-2H]- 1275.2290 226.6
[M]+ 1254.2538 249.3
[M]- 1254.2548 249.3
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.