CID 16204603

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

Structural Information

Molecular Formula
C79H98N38O38P8S7
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=O)(OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C(N=CN=C21)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)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C79H98N38O38P8S7/c80-46-1-2-110(79(122)103-46)48-4-31(149-158(127,165)136-14-41-33(6-50(144-41)113-25-98-57-64(83)90-21-94-68(57)113)151-157(126,164)134-11-38-30(118)3-47(141-38)111-23-96-55-62(81)88-19-92-66(55)111)40(142-48)13-135-160(129,167)153-35-8-52(115-27-100-59-70(115)104-76(85)107-73(59)119)147-44(35)17-139-162(131,169)155-37-10-54(117-29-102-61-72(117)106-78(87)109-75(61)121)148-45(37)18-140-163(132,170)154-36-9-53(116-28-101-60-71(116)105-77(86)108-74(60)120)146-43(36)16-138-161(130,168)152-34-7-51(114-26-99-58-65(84)91-22-95-69(58)114)145-42(34)15-137-159(128,166)150-32-5-49(143-39(32)12-133-156(123,124)125)112-24-97-56-63(82)89-20-93-67(56)112/h1-2,19-45,47-54,118H,3-18H2,(H,126,164)(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H2,80,103,122)(H2,81,88,92)(H2,82,89,93)(H2,83,90,94)(H2,84,91,95)(H2,123,124,125)(H3,85,104,107,119)(H3,86,105,108,120)(H3,87,106,109,121)
InChIKey
BCZSEVGKDYMRJG-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-(4-amino-2-oxopyrimidin-1-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]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

2658.285 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2659.2923 279.9
[M+Na]+ 2681.2742 285.8
[M-H]- 2657.2777 279.5
[M+NH4]+ 2676.3188 281.9
[M+K]+ 2697.2482 283.4
[M+H-H2O]+ 2641.2823 280.6
[M+HCOO]- 2703.2832 282.3
[M+CH3COO]- 2717.2989 283.0
[M+Na-2H]- 2679.2597 285.4
[M]+ 2658.2845 286.3
[M]- 2658.2855 286.3
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.