CID 135410931

[[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]oxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2-amino-6-oxo-1h-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

Structural Information

Molecular Formula
C30H40N15O25P5
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OC4CC(OC4COP(=O)(O)OP(=O)(O)OC5CC(OC5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)O
InChI
InChI=1S/C30H40N15O25P5/c31-28-37-22-19(25(47)40-28)34-7-43(22)16-1-10(46)13(64-16)4-62-72(53,54)69-75(59,60)68-12-3-18(45-9-36-21-24(45)39-30(33)42-27(21)49)66-15(12)6-63-73(55,56)70-74(57,58)67-11-2-17(65-14(11)5-61-71(50,51)52)44-8-35-20-23(44)38-29(32)41-26(20)48/h7-18,46H,1-6H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H2,50,51,52)(H3,31,37,40,47)(H3,32,38,41,48)(H3,33,39,42,49)
InChIKey
LPLGNNLPNIKUJG-UHFFFAOYSA-N
Compound name
[[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]oxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [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

0
Patents

1165.1008 Da
Monoisotopic Mass

-10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1166.1081 265.8
[M+Na]+ 1188.0900 273.7
[M-H]- 1164.0935 260.9
[M+NH4]+ 1183.1346 266.1
[M+K]+ 1204.0640 272.7
[M+H-H2O]+ 1148.0981 255.9
[M+HCOO]- 1210.0990 266.7
[M+CH3COO]- 1224.1147 269.0
[M+Na-2H]- 1186.0755 247.3
[M]+ 1165.1003 258.5
[M]- 1165.1013 258.5
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.