CID 6482573

Benzyl n-[9-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]purin-6-yl]oxycarbamate

Structural Information

Molecular Formula
C19H21N5O7
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3ONC(=O)OCC4=CC=CC=C4)CO)O)O
InChI
InChI=1S/C19H21N5O7/c1-19(28)14(26)12(7-25)30-17(19)24-10-22-13-15(24)20-9-21-16(13)31-23-18(27)29-8-11-5-3-2-4-6-11/h2-6,9-10,12,14,17,25-26,28H,7-8H2,1H3,(H,23,27)/t12-,14-,17-,19-/m1/s1
InChIKey
ZQPBTONZVVXOAM-KJMSJTNLSA-N
Compound name
benzyl N-[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]oxycarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1441 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.15138 192.6
[M+Na]+ 454.13332 199.9
[M-H]- 430.13682 196.9
[M+NH4]+ 449.17792 199.5
[M+K]+ 470.10726 197.8
[M+H-H2O]+ 414.14136 183.5
[M+HCOO]- 476.14230 207.2
[M+CH3COO]- 490.15795 220.5
[M+Na-2H]- 452.11877 194.5
[M]+ 431.14355 197.3
[M]- 431.14465 197.3
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.