CID 16204576

T t g g g g t a* (phosphorothioate)

Structural Information

Molecular Formula
C80H101N31O44P8S7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=S)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=S)(O)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=S)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O)S
InChI
InChI=1S/C80H101N31O44P8S7/c1-29-12-104(78(120)101-67(29)113)49-5-33(41(142-49)16-133-156(123,124)125)149-158(127,165)135-18-43-35(7-51(144-43)106-14-31(3)69(115)103-80(106)122)151-159(128,166)137-19-44-37(9-53(145-44)109-26-90-58-64(109)94-75(83)98-71(58)117)153-161(130,168)139-21-46-39(11-55(147-46)111-28-92-60-66(111)96-77(85)100-73(60)119)155-163(132,170)140-22-47-38(10-54(148-47)110-27-91-59-65(110)95-76(84)99-72(59)118)154-162(131,169)138-20-45-36(8-52(146-45)108-25-89-57-63(108)93-74(82)97-70(57)116)152-160(129,167)136-17-42-34(6-50(143-42)105-13-30(2)68(114)102-79(105)121)150-157(126,164)134-15-40-32(112)4-48(141-40)107-24-88-56-61(81)86-23-87-62(56)107/h12-14,23-28,32-55,112H,4-11,15-22H2,1-3H3,(H,126,164)(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H2,81,86,87)(H,101,113,120)(H,102,114,121)(H,103,115,122)(H2,123,124,125)(H3,82,93,97,116)(H3,83,94,98,117)(H3,84,95,99,118)(H3,85,96,100,119)
InChIKey
XQMDRZXSUCJWJU-UHFFFAOYSA-N
Compound name
[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2671.2563 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2672.2636 279.6
[M+Na]+ 2694.2455 287.5
[M-H]- 2670.2490 280.6
[M+NH4]+ 2689.2901 282.6
[M+K]+ 2710.2195 283.8
[M+H-H2O]+ 2654.2536 280.6
[M+HCOO]- 2716.2545 282.9
[M+CH3COO]- 2730.2702 283.6
[M+Na-2H]- 2692.2310 286.8
[M]+ 2671.2558 287.0
[M]- 2671.2568 287.0
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.