CID 16204604

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

Structural Information

Molecular Formula
C80H99N37O39P8S7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=O)(OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=O)(O)O)N8C=NC9=C(N=CN=C98)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)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)O
InChI
InChI=1S/C80H99N37O39P8S7/c1-30-10-110(80(123)109-73(30)119)48-3-32(150-159(128,166)137-14-42-34(5-50(145-42)113-25-98-57-64(83)90-21-94-68(57)113)152-158(127,165)135-11-39-31(118)2-47(142-39)111-23-96-55-62(81)88-19-92-66(55)111)41(143-48)13-136-161(130,168)154-36-7-52(115-27-100-59-70(115)103-77(85)106-74(59)120)148-45(36)17-140-163(132,170)156-38-9-54(117-29-102-61-72(117)105-79(87)108-76(61)122)149-46(38)18-141-164(133,171)155-37-8-53(116-28-101-60-71(116)104-78(86)107-75(60)121)147-44(37)16-139-162(131,169)153-35-6-51(114-26-99-58-65(84)91-22-95-69(58)114)146-43(35)15-138-160(129,167)151-33-4-49(144-40(33)12-134-157(124,125)126)112-24-97-56-63(82)89-20-93-67(56)112/h10,19-29,31-54,118H,2-9,11-18H2,1H3,(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H,133,171)(H2,81,88,92)(H2,82,89,93)(H2,83,90,94)(H2,84,91,95)(H,109,119,123)(H2,124,125,126)(H3,85,103,106,120)(H3,86,104,107,121)(H3,87,105,108,122)
InChIKey
QJQWBSJFTNYFDT-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-[[3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-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]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-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

2673.2847 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2674.2920 279.0
[M+Na]+ 2696.2739 285.0
[M-H]- 2672.2774 278.8
[M+NH4]+ 2691.3185 281.2
[M+K]+ 2712.2479 282.5
[M+H-H2O]+ 2656.2820 279.9
[M+HCOO]- 2718.2829 281.6
[M+CH3COO]- 2732.2986 282.3
[M+Na-2H]- 2694.2594 284.5
[M]+ 2673.2842 285.5
[M]- 2673.2852 285.5
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.