CID 16204612

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

Structural Information

Molecular Formula
C80H99N37O41P8S7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=O)(O)O)N4C=NC5=C(N=CN=C54)N)OP(=S)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=S)(O)OCC9C(CC(O9)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=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)O)S
InChI
InChI=1S/C80H99N37O41P8S7/c1-28-10-110(80(125)109-69(28)119)46-3-30(39(145-46)13-138-162(131,169)153-31-4-47(146-38(31)12-136-159(126,127)128)112-22-93-54-61(82)89-20-91-63(54)112)152-161(130,168)139-15-41-33(6-49(148-41)114-24-95-56-65(114)100-76(84)105-71(56)121)155-164(133,171)141-17-43-35(8-51(150-43)116-26-97-58-67(116)102-78(86)107-73(58)123)157-166(135,173)143-18-44-36(9-52(151-44)117-27-98-59-68(117)103-79(87)108-74(59)124)158-165(134,172)142-16-42-34(7-50(149-42)115-25-96-57-66(115)101-77(85)106-72(57)122)156-163(132,170)140-14-40-32(5-48(147-40)113-23-94-55-64(113)99-75(83)104-70(55)120)154-160(129,167)137-11-37-29(118)2-45(144-37)111-21-92-53-60(81)88-19-90-62(53)111/h10,19-27,29-52,118H,2-9,11-18H2,1H3,(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H,133,171)(H,134,172)(H,135,173)(H2,81,88,90)(H2,82,89,91)(H,109,119,125)(H2,126,127,128)(H3,83,99,104,120)(H3,84,100,105,121)(H3,85,101,106,122)(H3,86,102,107,123)(H3,87,103,108,124)
InChIKey
OVZFLKNFHXVDRL-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-[[5-(2-amino-6-oxo-1H-purin-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]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-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2705.2744 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2706.2817 281.9
[M+Na]+ 2728.2636 287.6
[M-H]- 2704.2671 281.7
[M+NH4]+ 2723.3082 283.9
[M+K]+ 2744.2376 285.1
[M+H-H2O]+ 2688.2717 282.6
[M+HCOO]- 2750.2726 284.3
[M+CH3COO]- 2764.2883 284.9
[M+Na-2H]- 2726.2491 287.3
[M]+ 2705.2739 287.8
[M]- 2705.2749 287.8
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.