CID 16204606

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

Structural Information

Molecular Formula
C79H98N38O39P8S7
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=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)S)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C79H98N38O39P8S7/c80-45-1-2-110(79(123)101-45)47-4-30(150-158(127,165)135-11-37-29(118)3-46(142-37)111-22-94-54-61(81)88-19-91-64(54)111)39(143-47)13-136-160(129,167)153-33-7-50(114-25-97-57-67(114)102-75(84)106-71(57)119)147-42(33)16-139-162(131,169)155-35-9-52(116-27-99-59-69(116)104-77(86)108-73(59)121)149-44(35)18-141-164(133,171)156-36-10-53(117-28-100-60-70(117)105-78(87)109-74(60)122)148-43(36)17-140-163(132,170)154-34-8-51(115-26-98-58-68(115)103-76(85)107-72(58)120)146-41(34)15-138-161(130,168)152-32-6-49(113-24-96-56-63(83)90-21-93-66(56)113)145-40(32)14-137-159(128,166)151-31-5-48(144-38(31)12-134-157(124,125)126)112-23-95-55-62(82)89-20-92-65(55)112/h1-2,19-44,46-53,118H,3-18H2,(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H,133,171)(H2,80,101,123)(H2,81,88,91)(H2,82,89,92)(H2,83,90,93)(H2,124,125,126)(H3,84,102,106,119)(H3,85,103,107,120)(H3,86,104,108,121)(H3,87,105,109,122)
InChIKey
DBMOFLVZTNRDMG-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-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]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

2674.28 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2675.2873 281.2
[M+Na]+ 2697.2692 287.0
[M-H]- 2673.2727 280.9
[M+NH4]+ 2692.3138 283.2
[M+K]+ 2713.2432 284.6
[M+H-H2O]+ 2657.2773 281.9
[M+HCOO]- 2719.2782 283.6
[M+CH3COO]- 2733.2939 284.2
[M+Na-2H]- 2695.2547 286.7
[M]+ 2674.2795 287.4
[M]- 2674.2805 287.4
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.