CID 5273498

9h-purine, 6-[hydroxy[(phenylmethoxy)carbonyl]amino]-9-(2-c-methyl-.beta.-d-ribofuranosyl)-

Structural Information

Molecular Formula
C19H21N5O7
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N(C(=O)OCC4=CC=CC=C4)O)CO)O)O
InChI
InChI=1S/C19H21N5O7/c1-19(28)14(26)12(7-25)31-17(19)23-10-22-13-15(23)20-9-21-16(13)24(29)18(27)30-8-11-5-3-2-4-6-11/h2-6,9-10,12,14,17,25-26,28-29H,7-8H2,1H3/t12-,14-,17-,19-/m1/s1
InChIKey
GXITWYVVXQZUGU-KJMSJTNLSA-N
Compound name
benzyl N-[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-hydroxycarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 192.9
[M+Na]+ 454.13332 199.8
[M-H]- 430.13682 197.4
[M+NH4]+ 449.17792 199.7
[M+K]+ 470.10726 198.5
[M+H-H2O]+ 414.14136 184.2
[M+HCOO]- 476.14230 206.5
[M+CH3COO]- 490.15795 221.6
[M+Na-2H]- 452.11877 193.8
[M]+ 431.14355 197.1
[M]- 431.14465 197.1
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.