CID 127908

[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

Structural Information

Molecular Formula
C18H24N6O18P4
SMILES
CC1=NC=C(C(=C1O)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C18H24N6O18P4/c1-8-13(26)10(3-25)9(2-20-8)4-37-43(29,30)40-45(33,34)42-46(35,36)41-44(31,32)38-5-11-14(27)15(28)18(39-11)24-7-23-12-16(19)21-6-22-17(12)24/h2-3,6-7,11,14-15,18,26-28H,4-5H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
InChIKey
GQWHVFNISFUGRD-XKLVTHTNSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

736.00977 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.01705 233.2
[M+Na]+ 758.99899 239.5
[M-H]- 735.00249 230.3
[M+NH4]+ 754.04359 233.2
[M+K]+ 774.97293 231.7
[M+H-H2O]+ 719.00703 218.8
[M+HCOO]- 781.00797 235.2
[M+CH3COO]- 795.02362 239.1
[M+Na-2H]- 756.98444 224.1
[M]+ 736.00922 222.2
[M]- 736.01032 222.2
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

patents stripe