CID 135508727

2-amino-9-[(2r,5r)-4-[[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphoryl]oxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1h-purin-6-one

Structural Information

Molecular Formula
C20H25N10O10PS
SMILES
C1[C@@H](O[C@@H](C1OP(=S)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)CO)N5C=NC6=C5N=C(NC6=O)N
InChI
InChI=1S/C20H25N10O10PS/c21-19-25-14-10(16(34)27-19)23-4-29(14)9-1-6(7(2-31)38-9)40-41(36,42)37-3-8-12(32)13(33)18(39-8)30-5-24-11-15(30)26-20(22)28-17(11)35/h4-9,12-13,18,31-33H,1-3H2,(H,36,42)(H3,21,25,27,34)(H3,22,26,28,35)/t6?,7-,8-,9-,12-,13-,18-,41?/m1/s1
InChIKey
WXPPHLVQRJTDKW-FXRKQZANSA-N
Compound name
2-amino-9-[(2R,5R)-4-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.12134 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.12862 223.1
[M+Na]+ 651.11056 230.0
[M-H]- 627.11406 212.9
[M+NH4]+ 646.15516 223.3
[M+K]+ 667.08450 231.1
[M+H-H2O]+ 611.11860 209.7
[M+HCOO]- 673.11954 225.0
[M+CH3COO]- 687.13519 228.8
[M+Na-2H]- 649.09601 208.8
[M]+ 628.12079 232.0
[M]- 628.12189 232.0
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.