CID 140862743

56489-75-9

Structural Information

Molecular Formula
C22H31N5O8
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OC(=O)C(C)C)OC(=O)C(C)C
InChI
InChI=1S/C22H31N5O8/c1-9(2)17(29)25-22-24-16-13(18(30)26-22)23-8-27(16)19-15(35-21(32)11(5)6)14(12(7-28)33-19)34-20(31)10(3)4/h8-12,14-15,19,28H,7H2,1-6H3,(H2,24,25,26,29,30)/t12-,14-,15-,19-/m1/s1
InChIKey
JJRMTPVXETZPOA-QEPJRFBGSA-N
Compound name
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

493.21725 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.22453 211.3
[M+Na]+ 516.20647 215.9
[M+NH4]+ 511.25107 210.1
[M+K]+ 532.18041 222.0
[M-H]- 492.20997 208.1
[M+Na-2H]- 514.19192 207.4
[M]+ 493.21670 210.0
[M]- 493.21780 210.0
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

patents stripe