CID 6482569

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

Structural Information

Molecular Formula
C13H18N6O6
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NNC(=O)OC)CO)O)O
InChI
InChI=1S/C13H18N6O6/c1-13(23)8(21)6(3-20)25-11(13)19-5-16-7-9(14-4-15-10(7)19)17-18-12(22)24-2/h4-6,8,11,20-21,23H,3H2,1-2H3,(H,18,22)(H,14,15,17)/t6-,8-,11-,13-/m1/s1
InChIKey
WXKLJMKWPGBRIT-VHQAPHLWSA-N
Compound name
methyl N-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.12878 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13606 174.4
[M+Na]+ 377.11800 182.7
[M-H]- 353.12150 175.9
[M+NH4]+ 372.16260 184.9
[M+K]+ 393.09194 181.3
[M+H-H2O]+ 337.12604 166.9
[M+HCOO]- 399.12698 190.7
[M+CH3COO]- 413.14263 209.9
[M+Na-2H]- 375.10345 177.8
[M]+ 354.12823 177.6
[M]- 354.12933 177.6
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.