CID 135857551

Chebi:141570

Structural Information

Molecular Formula
C13H20N5O16P3
SMILES
CC(=O)C(NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C13H20N5O16P3/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(32-12)2-31-36(27,28)34-37(29,30)33-35(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H,27,28)(H,29,30)(H2,24,25,26)(H2,15,16,17,23)/t5-,7-,8-,10?,12-/m1/s1
InChIKey
FWHMENQXRRHGQH-OOPGLKBPSA-N
Compound name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-[(1-hydroxy-2-oxopropyl)amino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.0118 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.01908 206.2
[M+Na]+ 618.00102 209.6
[M-H]- 594.00452 202.6
[M+NH4]+ 613.04562 205.8
[M+K]+ 633.97496 206.2
[M+H-H2O]+ 578.00906 191.6
[M+HCOO]- 640.01000 208.3
[M+CH3COO]- 654.02565 212.9
[M+Na-2H]- 615.98647 201.4
[M]+ 595.01125 197.9
[M]- 595.01235 197.9
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.