CID 6475539

[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy-[(e)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1h-isobenzofuran-5-yl)-4-methyl-hex-4-enoxy]phosphoryl]methyl]phosphinic acid

Structural Information

Molecular Formula
C28H37N5O13P2
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCCOP(=O)(CP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
InChI
InChI=1S/C28H37N5O13P2/c1-14(6-7-16-21(34)19-17(9-43-28(19)37)15(2)24(16)42-3)5-4-8-44-47(38,39)13-48(40,41)45-10-18-22(35)23(36)27(46-18)33-12-32-20-25(29)30-11-31-26(20)33/h6,11-12,18,22-23,27,34-36H,4-5,7-10,13H2,1-3H3,(H,38,39)(H,40,41)(H2,29,30,31)/b14-6+/t18-,22-,23-,27-/m1/s1
InChIKey
GEDBIZYYBQEOSL-XSWWPAJNSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

713.18634 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.19362 244.2
[M+Na]+ 736.17556 249.9
[M-H]- 712.17906 241.2
[M+NH4]+ 731.22016 245.3
[M+K]+ 752.14950 248.6
[M+H-H2O]+ 696.18360 231.0
[M+HCOO]- 758.18454 246.8
[M+CH3COO]- 772.20019 250.5
[M+Na-2H]- 734.16101 240.1
[M]+ 713.18579 246.1
[M]- 713.18689 246.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.