CID 480165

Adenyly-(2'-5')-adenylyl-(2'-5')-2',3'-dideoxy-3'-fluoroadenosine

Structural Information

Molecular Formula
C30H36FN15O14P2
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC4C(C(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)CO)O)O)F
InChI
InChI=1S/C30H36FN15O14P2/c31-11-1-15(44-8-41-16-23(32)35-5-38-26(16)44)56-13(11)3-54-61(50,51)60-22-20(49)14(58-30(22)46-10-43-18-25(34)37-7-40-28(18)46)4-55-62(52,53)59-21-19(48)12(2-47)57-29(21)45-9-42-17-24(33)36-6-39-27(17)45/h5-15,19-22,29-30,47-49H,1-4H2,(H,50,51)(H,52,53)(H2,32,35,38)(H2,33,36,39)(H2,34,37,40)
InChIKey
HJEASAUPJKXSLU-UHFFFAOYSA-N
Compound name
[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

911.2025 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.20978 236.8
[M+Na]+ 934.19172 244.1
[M-H]- 910.19522 226.1
[M+NH4]+ 929.23632 236.7
[M+K]+ 950.16566 246.3
[M+H-H2O]+ 894.19976 224.8
[M+HCOO]- 956.20070 237.9
[M+CH3COO]- 970.21635 241.0
[M+Na-2H]- 932.17717 216.1
[M]+ 911.20195 243.7
[M]- 911.20305 243.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.