CID 135857557

Chebi:141573

Structural Information

Molecular Formula
C13H19N5O13P2
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)O)O)O)O
InChI
InChI=1S/C13H19N5O13P2/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(30-12)2-29-33(27,28)31-32(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H,27,28)(H2,24,25,26)(H2,15,16,17,23)/t5-,7-,8-,10?,12-/m1/s1
InChIKey
DBIZLPJAHXOSTG-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]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.0455 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.05278 200.6
[M+Na]+ 538.03472 205.9
[M+NH4]+ 533.07932 202.5
[M+K]+ 554.00866 204.7
[M-H]- 514.03822 195.9
[M+Na-2H]- 536.02017 202.1
[M]+ 515.04495 200.2
[M]- 515.04605 200.2
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.