CID 16204583

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

Structural Information

Molecular Formula
C79H98N38O40P8S7
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=C1N=C(NC2=O)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/C79H98N38O40P8S7/c80-44-1-2-110(79(124)99-44)46-4-29(151-159(128,166)136-11-36-28(118)3-45(143-36)111-21-92-53-60(81)88-19-90-62(53)111)38(144-46)13-137-161(130,168)153-31-6-48(113-23-94-55-64(113)100-74(83)105-69(55)119)147-40(31)15-139-163(132,170)155-33-8-50(115-25-96-57-66(115)102-76(85)107-71(57)121)149-42(33)17-141-165(134,172)157-35-10-52(117-27-98-59-68(117)104-78(87)109-73(59)123)150-43(35)18-142-164(133,171)156-34-9-51(116-26-97-58-67(116)103-77(86)108-72(58)122)148-41(34)16-140-162(131,169)154-32-7-49(114-24-95-56-65(114)101-75(84)106-70(56)120)146-39(32)14-138-160(129,167)152-30-5-47(145-37(30)12-135-158(125,126)127)112-22-93-54-61(82)89-20-91-63(54)112/h1-2,19-43,45-52,118H,3-18H2,(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H,133,171)(H,134,172)(H2,80,99,124)(H2,81,88,90)(H2,82,89,91)(H2,125,126,127)(H3,83,100,105,119)(H3,84,101,106,120)(H3,85,102,107,121)(H3,86,103,108,122)(H3,87,104,109,123)
InChIKey
QKWHUIGIZNHFMN-UHFFFAOYSA-N
Compound name
[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-(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]oxyoxolan-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

1
References

0
Patents

2690.275 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2691.2823 282.6
[M+Na]+ 2713.2642 288.3
[M-H]- 2689.2677 282.4
[M+NH4]+ 2708.3088 284.5
[M+K]+ 2729.2382 285.8
[M+H-H2O]+ 2673.2723 283.2
[M+HCOO]- 2735.2732 284.9
[M+CH3COO]- 2749.2889 285.5
[M+Na-2H]- 2711.2497 288.1
[M]+ 2690.2745 288.5
[M]- 2690.2755 288.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.