CID 16204613

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

Structural Information

Molecular Formula
C79H99N35O41P8S7
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(=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=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O)S
InChI
InChI=1S/C79H99N35O41P8S7/c1-29-12-108(79(122)106-69(29)116)49-6-32(41(143-49)16-136-159(128,166)151-33-7-50(144-39(33)14-133-156(123,124)125)110-24-92-56-62(82)88-22-90-64(56)110)150-158(127,165)137-17-42-35(9-52(145-42)112-26-94-58-66(112)99-75(84)103-71(58)118)153-161(130,168)139-19-44-37(11-54(147-44)114-28-96-60-68(114)101-77(86)105-73(60)120)155-163(132,170)140-20-45-36(10-53(148-45)113-27-95-59-67(113)100-76(85)104-72(59)119)154-162(131,169)138-18-43-34(8-51(146-43)111-25-93-57-65(111)98-74(83)102-70(57)117)152-160(129,167)135-15-40-31(5-48(142-40)107-3-2-46(80)97-78(107)121)149-157(126,164)134-13-38-30(115)4-47(141-38)109-23-91-55-61(81)87-21-89-63(55)109/h2-3,12,21-28,30-45,47-54,115H,4-11,13-20H2,1H3,(H,126,164)(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H2,80,97,121)(H2,81,87,89)(H2,82,88,90)(H,106,116,122)(H2,123,124,125)(H3,83,98,102,117)(H3,84,99,103,118)(H3,85,100,104,119)(H3,86,101,105,120)
InChIKey
XRYBDYBCYGSGBR-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-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-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-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2665.2683 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2666.2756 280.2
[M+Na]+ 2688.2575 287.0
[M-H]- 2664.2610 280.3
[M+NH4]+ 2683.3021 282.6
[M+K]+ 2704.2315 284.0
[M+H-H2O]+ 2648.2656 280.9
[M+HCOO]- 2710.2665 283.0
[M+CH3COO]- 2724.2822 283.6
[M+Na-2H]- 2686.2430 286.5
[M]+ 2665.2678 287.0
[M]- 2665.2688 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.