CID 16204601

A* a* g t g a* a* a* (phosphorothioate)

Structural Information

Molecular Formula
C80H99N37O38P8S7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=O)(OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=O)(O)O)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)S)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C80H99N37O38P8S7/c1-31-10-110(80(122)109-75(31)119)49-3-33(42(142-49)13-135-160(129,167)154-38-8-54(116-29-103-61-73(116)105-78(86)107-76(61)120)148-47(38)18-140-162(131,169)153-36-6-52(114-27-101-59-66(84)91-22-96-71(59)114)145-44(36)15-136-159(128,166)150-34-4-50(143-41(34)12-133-156(123,124)125)112-25-99-57-64(82)89-20-94-69(57)112)149-158(127,165)139-17-46-39(9-55(147-46)117-30-104-62-74(117)106-79(87)108-77(62)121)155-163(132,170)138-16-45-37(7-53(146-45)115-28-102-60-67(85)92-23-97-72(60)115)152-161(130,168)137-14-43-35(5-51(144-43)113-26-100-58-65(83)90-21-95-70(58)113)151-157(126,164)134-11-40-32(118)2-48(141-40)111-24-98-56-63(81)88-19-93-68(56)111/h10,19-30,32-55,118H,2-9,11-18H2,1H3,(H,126,164)(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H2,81,88,93)(H2,82,89,94)(H2,83,90,95)(H2,84,91,96)(H2,85,92,97)(H,109,119,122)(H2,123,124,125)(H3,86,105,107,120)(H3,87,106,108,121)
InChIKey
GTWSCOYMIFCFGG-UHFFFAOYSA-N
Compound name
[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-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-sulfanylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2657.2898 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2658.2971 277.7
[M+Na]+ 2680.2790 283.8
[M-H]- 2656.2825 277.3
[M+NH4]+ 2675.3236 279.8
[M+K]+ 2696.2530 281.3
[M+H-H2O]+ 2640.2871 278.6
[M+HCOO]- 2702.2880 280.3
[M+CH3COO]- 2716.3037 281.0
[M+Na-2H]- 2678.2645 283.2
[M]+ 2657.2893 284.3
[M]- 2657.2903 284.3
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.