CID 135508732

[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate

Structural Information

Molecular Formula
C20H24FN10O10P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)F)N
InChI
InChI=1S/C20H24FN10O10P/c21-8-13(6(1-32)39-18(8)30-4-26-9-14(22)24-3-25-15(9)30)41-42(36,37)38-2-7-11(33)12(34)19(40-7)31-5-27-10-16(31)28-20(23)29-17(10)35/h3-8,11-13,18-19,32-34H,1-2H2,(H,36,37)(H2,22,24,25)(H3,23,28,29,35)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
InChIKey
XPBFKHNQWKETTG-XBNNLADJSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.13983 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.14711 219.5
[M+Na]+ 637.12905 224.6
[M-H]- 613.13255 208.7
[M+NH4]+ 632.17365 218.8
[M+K]+ 653.10299 226.3
[M+H-H2O]+ 597.13709 205.2
[M+HCOO]- 659.13803 220.6
[M+CH3COO]- 673.15368 224.6
[M+Na-2H]- 635.11450 205.2
[M]+ 614.13928 223.8
[M]- 614.14038 223.8
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.