CID 16204597

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

Structural Information

Molecular Formula
C80H99N37O37P8S7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=O)(O)O)N5C=NC6=C(N=CN=C65)N)N7C=NC8=C(N=CN=C87)N)OP(=S)(O)OCC9C(CC(O9)N1C=NC2=C(N=CN=C21)N)OP(=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)S
InChI
InChI=1S/C80H99N37O37P8S7/c1-32-10-110(80(121)109-77(32)119)50-3-34(43(141-50)13-134-159(128,166)151-37-6-53(114-28-103-60-67(84)91-22-97-73(60)114)145-46(37)16-136-158(127,165)149-35-4-51(142-42(35)12-132-155(122,123)124)112-26-101-58-65(82)89-20-95-71(58)112)148-157(126,164)135-15-45-38(7-54(144-45)115-29-104-61-68(85)92-23-98-74(61)115)153-161(130,168)139-18-48-40(9-56(147-48)117-31-106-63-76(117)107-79(87)108-78(63)120)154-162(131,169)138-17-47-39(8-55(146-47)116-30-105-62-69(86)93-24-99-75(62)116)152-160(129,167)137-14-44-36(5-52(143-44)113-27-102-59-66(83)90-21-96-72(59)113)150-156(125,163)133-11-41-33(118)2-49(140-41)111-25-100-57-64(81)88-19-94-70(57)111/h10,19-31,33-56,118H,2-9,11-18H2,1H3,(H,125,163)(H,126,164)(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H2,81,88,94)(H2,82,89,95)(H2,83,90,96)(H2,84,91,97)(H2,85,92,98)(H2,86,93,99)(H,109,119,121)(H2,122,123,124)(H3,87,107,108,120)
InChIKey
GRJACYCODZADQT-UHFFFAOYSA-N
Compound name
[3-[[3-[[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-sulfanylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]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

2641.295 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2642.3023 276.3
[M+Na]+ 2664.2842 282.5
[M-H]- 2640.2877 275.9
[M+NH4]+ 2659.3288 278.5
[M+K]+ 2680.2582 280.0
[M+H-H2O]+ 2624.2923 277.3
[M+HCOO]- 2686.2932 279.0
[M+CH3COO]- 2700.3089 279.8
[M+Na-2H]- 2662.2697 281.8
[M]+ 2641.2945 283.2
[M]- 2641.2955 283.2
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.