CID 135414538

[(2r,3r,4r,5r)-5-(2-amino-6-oxo-1h-purin-9-yl)-3-[[(2s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

Structural Information

Molecular Formula
C20H28N8O13P2S
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)OP(=S)(O)OC[C@@H]4C[C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O
InChI
InChI=1S/C20H28N8O13P2S/c1-36-14-13(41-43(35,44)38-5-8-4-9(29)17(39-8)27-3-2-11(21)24-20(27)31)10(6-37-42(32,33)34)40-18(14)28-7-23-12-15(28)25-19(22)26-16(12)30/h2-3,7-10,13-14,17-18,29H,4-6H2,1H3,(H,35,44)(H2,21,24,31)(H2,32,33,34)(H3,22,25,26,30)/t8-,9+,10+,13+,14+,17+,18+,43?/m0/s1
InChIKey
KJSPUXACKHWKQD-LFKSLEOUSA-N
Compound name
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.09717 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.10445 234.2
[M+Na]+ 705.08639 240.8
[M-H]- 681.08989 227.5
[M+NH4]+ 700.13099 234.7
[M+K]+ 721.06033 238.8
[M+H-H2O]+ 665.09443 220.9
[M+HCOO]- 727.09537 236.3
[M+CH3COO]- 741.11102 240.1
[M+Na-2H]- 703.07184 225.7
[M]+ 682.09662 237.7
[M]- 682.09772 237.7
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.