CID 480164

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

Structural Information

Molecular Formula
C30H35ClFN15O14P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OCC7C(C(C(O7)N8C=NC9=C(N=CN=C98)N)Cl)F)O)N
InChI
InChI=1S/C30H35ClFN15O14P2/c31-13-14(32)11(58-28(13)45-7-42-15-22(33)36-4-39-25(15)45)2-55-62(51,52)61-21-19(50)12(59-30(21)47-9-44-17-24(35)38-6-41-27(17)47)3-56-63(53,54)60-20-18(49)10(1-48)57-29(20)46-8-43-16-23(34)37-5-40-26(16)46/h4-14,18-21,28-30,48-50H,1-3H2,(H,51,52)(H,53,54)(H2,33,36,39)(H2,34,37,40)(H2,35,38,41)
InChIKey
QIUJQZYVWWVUML-UHFFFAOYSA-N
Compound name
[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-chloro-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

945.1636 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.17088 229.9
[M+Na]+ 968.15282 237.7
[M-H]- 944.15632 219.7
[M+NH4]+ 963.19742 230.2
[M+K]+ 984.12676 239.5
[M+H-H2O]+ 928.16086 218.7
[M+HCOO]- 990.16180 231.5
[M+CH3COO]- 1004.1775 234.8
[M+Na-2H]- 966.13827 211.0
[M]+ 945.16305 237.2
[M]- 945.16415 237.2
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.