CID 3007957

[(2s,4r,5r)-5-(6-aminopurin-9-yl)-3-[2-(6-aminopurin-7-yl)ethoxymethyl-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl-[(z)-(3,4-dimethoxy-5-oxo-2-furylidene)methoxy]phosphinic acid

Structural Information

Molecular Formula
C25H30N10O13P2
SMILES
COC\1=C(C(=O)O/C1=C\OP(=O)(C[C@@H]2C([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(COCCN5C=NC6=NC=NC(=C65)N)O)O)OC
InChI
InChI=1S/C25H30N10O13P2/c1-42-18-12(47-25(37)19(18)43-2)5-45-49(38,39)6-13-17(16(36)24(46-13)35-10-32-14-20(26)28-8-31-23(14)35)48-50(40,41)11-44-4-3-34-9-33-22-15(34)21(27)29-7-30-22/h5,7-10,13,16-17,24,36H,3-4,6,11H2,1-2H3,(H,38,39)(H,40,41)(H2,26,28,31)(H2,27,29,30)/b12-5-/t13-,16-,17?,24-/m1/s1
InChIKey
YMJGNGYFHOMCOW-FUYKCEPSSA-N
Compound name
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-(6-aminopurin-7-yl)ethoxymethyl-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methoxy]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.1469 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.15418 234.8
[M+Na]+ 763.13612 240.9
[M-H]- 739.13962 226.2
[M+NH4]+ 758.18072 234.4
[M+K]+ 779.11006 238.9
[M+H-H2O]+ 723.14416 220.2
[M+HCOO]- 785.14510 235.9
[M+CH3COO]- 799.16075 239.6
[M+Na-2H]- 761.12157 217.8
[M]+ 740.14635 236.3
[M]- 740.14745 236.3
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.