CID 16186451

T t t t t t t t t, phosphorothioate

Structural Information

Molecular Formula
C90H118N18O53P8S8
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=O)(OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1CO)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C90H118N18O53P8S8/c1-37-19-100(82(120)91-73(37)111)64-10-46(110)56(146-64)29-137-162(129,170)155-48-12-66(102-21-39(3)75(113)93-84(102)122)148-58(48)31-139-164(131,172)157-50-14-68(104-23-41(5)77(115)95-86(104)124)150-60(50)33-141-166(133,174)159-52-16-70(106-25-43(7)79(117)97-88(106)126)152-62(52)35-143-168(135,176)161-54-18-72(108-27-45(9)81(119)99-90(108)128)153-63(54)36-144-169(136,177)160-53-17-71(107-26-44(8)80(118)98-89(107)127)151-61(53)34-142-167(134,175)158-51-15-69(105-24-42(6)78(116)96-87(105)125)149-59(51)32-140-165(132,173)156-49-13-67(103-22-40(4)76(114)94-85(103)123)147-57(49)30-138-163(130,171)154-47-11-65(145-55(47)28-109)101-20-38(2)74(112)92-83(101)121/h19-27,46-72,109-110H,10-18,28-36H2,1-9H3,(H,129,170)(H,130,171)(H,131,172)(H,132,173)(H,133,174)(H,134,175)(H,135,176)(H,136,177)(H,91,111,120)(H,92,112,121)(H,93,113,122)(H,94,114,123)(H,95,115,124)(H,96,116,125)(H,97,117,126)(H,98,118,127)(H,99,119,128)
InChIKey
ZKGDENZTTHMZBO-UHFFFAOYSA-N
Compound name
1-[4-hydroxy-5-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2802.276 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2803.2833 290.6
[M+Na]+ 2825.2652 301.3
[M-H]- 2801.2687 296.3
[M+NH4]+ 2820.3098 295.4
[M+K]+ 2841.2392 294.6
[M+H-H2O]+ 2785.2733 292.5
[M+HCOO]- 2847.2742 295.5
[M+CH3COO]- 2861.2899 296.0
[M+Na-2H]- 2823.2507 302.3
[M]+ 2802.2755 299.5
[M]- 2802.2765 299.5
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.