CID 135511035

5'-pcag-3'

Structural Information

Molecular Formula
C29H38N13O18P3
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)O)N6C=CC(=NC6=O)N)N7C=NC8=C(N=CN=C87)N)O
InChI
InChI=1S/C29H38N13O18P3/c30-18-1-2-40(29(45)37-18)20-4-13(16(57-20)7-53-61(46,47)48)59-63(51,52)55-8-17-14(5-21(58-17)41-10-35-22-24(31)33-9-34-25(22)41)60-62(49,50)54-6-15-12(43)3-19(56-15)42-11-36-23-26(42)38-28(32)39-27(23)44/h1-2,9-17,19-21,43H,3-8H2,(H,49,50)(H,51,52)(H2,30,37,45)(H2,31,33,34)(H2,46,47,48)(H3,32,38,39,44)
InChIKey
KJQMJNKYDVYIMC-UHFFFAOYSA-N
Compound name
[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

949.16705 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.17433 249.1
[M+Na]+ 972.15627 255.3
[M-H]- 948.15977 241.6
[M+NH4]+ 967.20087 248.9
[M+K]+ 988.13021 256.3
[M+H-H2O]+ 932.16431 236.7
[M+HCOO]- 994.16525 249.9
[M+CH3COO]- 1008.1809 253.0
[M+Na-2H]- 970.14172 232.2
[M]+ 949.16650 249.1
[M]- 949.16760 249.1
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.