CID 16204549

Dtgtgtgtg, phosphorothioate

Structural Information

Molecular Formula
C80H101N28O43P7S7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=S)(O)OCC3C(CC(O3)N4C=NC5=C4N=C(NC5=O)N)OP(=S)(O)OCC6C(CC(O6)N7C=C(C(=O)NC7=O)C)OP(=S)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C80H101N28O43P7S7/c1-29-13-101(77(119)97-65(29)111)50-6-34(41(17-109)137-50)145-153(124,160)131-22-46-38(10-54(142-46)106-26-86-58-62(106)90-74(82)94-70(58)116)149-157(128,164)133-20-44-36(8-52(140-44)103-15-31(3)67(113)99-79(103)121)147-155(126,162)136-24-48-40(12-56(144-48)108-28-88-60-64(108)92-76(84)96-72(60)118)151-158(129,165)134-21-45-37(9-53(141-45)104-16-32(4)68(114)100-80(104)122)148-154(125,161)135-23-47-39(11-55(143-47)107-27-87-59-63(107)91-75(83)95-71(59)117)150-156(127,163)132-19-43-35(7-51(139-43)102-14-30(2)66(112)98-78(102)120)146-152(123,159)130-18-42-33(110)5-49(138-42)105-25-85-57-61(105)89-73(81)93-69(57)115/h13-16,25-28,33-56,109-110H,5-12,17-24H2,1-4H3,(H,123,159)(H,124,160)(H,125,161)(H,126,162)(H,127,163)(H,128,164)(H,129,165)(H,97,111,119)(H,98,112,120)(H,99,113,121)(H,100,114,122)(H3,81,89,93,115)(H3,82,90,94,116)(H3,83,91,95,117)(H3,84,92,96,118)
InChIKey
DODBXFGUVCTDAC-UHFFFAOYSA-N
Compound name
1-[4-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2582.2786 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2583.2859 276.4
[M+Na]+ 2605.2678 285.9
[M-H]- 2581.2713 278.1
[M+NH4]+ 2600.3124 280.1
[M+K]+ 2621.2418 281.4
[M+H-H2O]+ 2565.2759 277.7
[M+HCOO]- 2627.2768 280.4
[M+CH3COO]- 2641.2925 281.2
[M+Na-2H]- 2603.2533 284.4
[M]+ 2582.2781 285.9
[M]- 2582.2791 285.9
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.