CID 135410929

Ggggg, phosphorothioate

Structural Information

Molecular Formula
C50H61N25O24P4S4
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=S)(O)OC4CC(OC4COP(=O)(OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7CO)N8C=NC9=C8N=C(NC9=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C50H61N25O24P4S4/c51-46-61-36-31(41(78)66-46)56-11-71(36)26-1-16(77)22(92-26)7-87-100(83,104)97-18-3-28(73-13-58-33-38(73)63-48(53)68-43(33)80)94-24(18)9-89-102(85,106)99-20-5-30(75-15-60-35-40(75)65-50(55)70-45(35)82)95-25(20)10-90-103(86,107)98-19-4-29(74-14-59-34-39(74)64-49(54)69-44(34)81)93-23(19)8-88-101(84,105)96-17-2-27(91-21(17)6-76)72-12-57-32-37(72)62-47(52)67-42(32)79/h11-30,76-77H,1-10H2,(H,83,104)(H,84,105)(H,85,106)(H,86,107)(H3,51,61,66,78)(H3,52,62,67,79)(H3,53,63,68,80)(H3,54,64,69,81)(H3,55,65,70,82)
InChIKey
ZKOQYCPOLDSRCI-UHFFFAOYSA-N
Compound name
2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1647.2155 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1648.2228 260.1
[M+Na]+ 1670.2047 274.3
[M-H]- 1646.2082 256.2
[M+NH4]+ 1665.2493 264.2
[M+K]+ 1686.1787 271.1
[M+H-H2O]+ 1630.2128 258.6
[M+HCOO]- 1692.2137 264.5
[M+CH3COO]- 1706.2294 266.0
[M+Na-2H]- 1668.1902 254.3
[M]+ 1647.2150 278.1
[M]- 1647.2160 278.1
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.