CID 16204578

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

Structural Information

Molecular Formula
C80H100N34O42P8S7
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=C(N=CN=C19)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/C80H100N34O42P8S7/c1-29-11-107(79(122)105-69(29)116)48-4-32(150-158(127,165)135-13-39-31(115)3-47(142-39)109-23-91-55-61(81)87-21-89-63(55)109)41(143-48)15-137-161(130,168)153-35-7-51(111-25-93-57-65(111)97-75(83)101-71(57)118)147-44(35)18-139-163(132,170)155-37-9-53(113-27-95-59-67(113)99-77(85)103-73(59)120)149-46(37)20-141-164(133,171)156-38-10-54(114-28-96-60-68(114)100-78(86)104-74(60)121)148-45(38)19-140-162(131,169)154-36-8-52(112-26-94-58-66(112)98-76(84)102-72(58)119)146-43(36)17-138-159(128,166)151-33-5-49(108-12-30(2)70(117)106-80(108)123)144-42(33)16-136-160(129,167)152-34-6-50(145-40(34)14-134-157(124,125)126)110-24-92-56-62(82)88-22-90-64(56)110/h11-12,21-28,31-54,115H,3-10,13-20H2,1-2H3,(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H,133,171)(H2,81,87,89)(H2,82,88,90)(H,105,116,122)(H,106,117,123)(H2,124,125,126)(H3,83,97,101,118)(H3,84,98,102,119)(H3,85,99,103,120)(H3,86,100,104,121)
InChIKey
DCDVKAKRVBXIGV-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-[[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]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

2680.268 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2681.2753 279.4
[M+Na]+ 2703.2572 286.2
[M-H]- 2679.2607 279.6
[M+NH4]+ 2698.3018 281.8
[M+K]+ 2719.2312 283.1
[M+H-H2O]+ 2663.2653 280.2
[M+HCOO]- 2725.2662 282.2
[M+CH3COO]- 2739.2819 282.9
[M+Na-2H]- 2701.2427 285.7
[M]+ 2680.2675 286.2
[M]- 2680.2685 286.2
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.