CID 16204539

Ttggggtt

Structural Information

Molecular Formula
C80H101N28O43P7S7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=O)(OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9CO)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C80H101N28O43P7S7/c1-29-13-101(77(119)97-65(29)111)49-5-33(110)42(138-49)18-130-152(123,159)146-35-7-51(103-15-31(3)67(113)99-79(103)121)140-44(35)20-132-155(126,162)148-37-9-53(105-25-85-57-61(105)89-73(81)93-69(57)115)142-46(37)22-134-157(128,164)150-39-11-55(107-27-87-59-63(107)91-75(83)95-71(59)117)144-48(39)24-136-158(129,165)151-40-12-56(108-28-88-60-64(108)92-76(84)96-72(60)118)143-47(40)23-135-156(127,163)149-38-10-54(106-26-86-58-62(106)90-74(82)94-70(58)116)141-45(38)21-133-154(125,161)147-36-8-52(104-16-32(4)68(114)100-80(104)122)139-43(36)19-131-153(124,160)145-34-6-50(137-41(34)17-109)102-14-30(2)66(112)98-78(102)120/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
VMYSGODVFYYRAW-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
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 345.4
[M+Na]+ 2605.2678 349.4
[M+NH4]+ 2600.3124 347.6
[M+K]+ 2621.2418 345.0
[M-H]- 2581.2713 347.7
[M+Na-2H]- 2603.2533 346.6
[M]+ 2582.2781 347.8
[M]- 2582.2791 347.8
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.