CID 135410930

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

Structural Information

Molecular Formula
C20H27N10O16P3
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O
InChI
InChI=1S/C20H27N10O16P3/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(43-11)3-42-48(37,38)46-49(39,40)45-8-2-12(44-10(8)4-41-47(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,38)(H,39,40)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)
InChIKey
QHWJZMWJBDBTJZ-UHFFFAOYSA-N
Compound name
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-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

756.0819 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.08918 232.7
[M+Na]+ 779.07112 238.0
[M-H]- 755.07462 224.9
[M+NH4]+ 774.11572 231.9
[M+K]+ 795.04506 237.9
[M+H-H2O]+ 739.07916 218.7
[M+HCOO]- 801.08010 233.5
[M+CH3COO]- 815.09575 237.2
[M+Na-2H]- 777.05657 213.9
[M]+ 756.08135 227.3
[M]- 756.08245 227.3
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.