CID 16204579

G t g g g g t a* (phosphorothioate)

Structural Information

Molecular Formula
C80H100N34O43P8S7
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(=S)(O)OC8CC(OC8COP(=O)(O)O)N9C=NC1=C9N=C(NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)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)O
InChI
InChI=1S/C80H100N34O43P8S7/c1-28-11-107(79(123)105-67(28)116)47-4-31(151-159(128,166)136-13-38-30(115)3-46(143-38)109-22-89-54-60(81)87-21-88-61(54)109)40(144-47)15-138-162(131,169)154-34-7-50(111-24-91-56-63(111)96-75(83)101-70(56)119)148-43(34)18-140-164(133,171)156-36-9-52(113-26-93-58-65(113)98-77(85)103-72(58)121)150-45(36)20-142-165(134,172)157-37-10-53(114-27-94-59-66(114)99-78(86)104-73(59)122)149-44(37)19-141-163(132,170)155-35-8-51(112-25-92-57-64(112)97-76(84)102-71(57)120)147-42(35)17-139-160(129,167)152-32-5-48(108-12-29(2)68(117)106-80(108)124)145-41(32)16-137-161(130,168)153-33-6-49(146-39(33)14-135-158(125,126)127)110-23-90-55-62(110)95-74(82)100-69(55)118/h11-12,21-27,30-53,115H,3-10,13-20H2,1-2H3,(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H,133,171)(H,134,172)(H2,81,87,88)(H,105,116,123)(H,106,117,124)(H2,125,126,127)(H3,82,95,100,118)(H3,83,96,101,119)(H3,84,97,102,120)(H3,85,98,103,121)(H3,86,99,104,122)
InChIKey
SVIFIOUVUZTBHD-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-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]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2696.263 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2697.2703 281.0
[M+Na]+ 2719.2522 287.7
[M-H]- 2695.2557 281.4
[M+NH4]+ 2714.2968 283.4
[M+K]+ 2735.2262 284.7
[M+H-H2O]+ 2679.2603 281.8
[M+HCOO]- 2741.2612 283.8
[M+CH3COO]- 2755.2769 284.4
[M+Na-2H]- 2717.2377 287.3
[M]+ 2696.2625 287.5
[M]- 2696.2635 287.5
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.