CID 5273513

(2r,3r,4r,5r)-2-[6-(diethoxyphosphorylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C15H24N5O7P
SMILES
CCOP(=O)(NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C)O)OCC
InChI
InChI=1S/C15H24N5O7P/c1-4-25-28(24,26-5-2)19-12-10-13(17-7-16-12)20(8-18-10)14-15(3,23)11(22)9(6-21)27-14/h7-9,11,14,21-23H,4-6H2,1-3H3,(H,16,17,19,24)/t9-,11-,14-,15-/m1/s1
InChIKey
CITYJNQDZXBSLC-NZQZLILVSA-N
Compound name
(2R,3R,4R,5R)-2-[6-(diethoxyphosphorylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.14133 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.14861 191.6
[M+Na]+ 440.13055 198.1
[M-H]- 416.13405 191.1
[M+NH4]+ 435.17515 199.8
[M+K]+ 456.10449 197.9
[M+H-H2O]+ 400.13859 181.9
[M+HCOO]- 462.13953 210.0
[M+CH3COO]- 476.15518 220.1
[M+Na-2H]- 438.11600 192.4
[M]+ 417.14078 197.5
[M]- 417.14188 197.5
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.