CID 16133585

S-dt(21) oligonucleotide phosphorothioate

Structural Information

Molecular Formula
C230H300N46O137P22S22
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=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)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)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)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)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C230H300N46O137P22S22/c1-93-47-254(208(302)231-185(93)279)162-24-116(278)140(370-162)71-347-414(325,436)393-118-26-164(256-49-95(3)187(281)233-210(256)304)372-142(118)73-349-416(327,438)395-120-28-166(258-51-97(5)189(283)235-212(258)306)374-144(120)75-351-418(329,440)397-122-30-168(260-53-99(7)191(285)237-214(260)308)376-146(122)77-353-420(331,442)399-124-32-170(262-55-101(9)193(287)239-216(262)310)378-148(124)79-355-422(333,444)401-126-34-172(264-57-103(11)195(289)241-218(264)312)380-150(126)81-357-424(335,446)403-128-36-174(266-59-105(13)197(291)243-220(266)314)382-152(128)83-359-426(337,448)405-130-38-176(268-61-107(15)199(293)245-222(268)316)384-154(130)85-361-428(339,450)407-132-40-178(270-63-109(17)201(295)247-224(270)318)386-156(132)87-363-430(341,452)409-134-42-180(272-65-111(19)203(297)249-226(272)320)388-158(134)89-365-432(343,454)411-136-44-182(274-67-113(21)205(299)251-228(274)322)390-160(136)91-367-434(345,456)413-138-46-184(276-69-115(23)207(301)253-230(276)324)391-161(138)92-368-435(346,457)412-137-45-183(275-68-114(22)206(300)252-229(275)323)389-159(137)90-366-433(344,455)410-135-43-181(273-66-112(20)204(298)250-227(273)321)387-157(135)88-364-431(342,453)408-133-41-179(271-64-110(18)202(296)248-225(271)319)385-155(133)86-362-429(340,451)406-131-39-177(269-62-108(16)200(294)246-223(269)317)383-153(131)84-360-427(338,449)404-129-37-175(267-60-106(14)198(292)244-221(267)315)381-151(129)82-358-425(336,447)402-127-35-173(265-58-104(12)196(290)242-219(265)313)379-149(127)80-356-423(334,445)400-125-33-171(263-56-102(10)194(288)240-217(263)311)377-147(125)78-354-421(332,443)398-123-31-169(261-54-100(8)192(286)238-215(261)309)375-145(123)76-352-419(330,441)396-121-29-167(259-52-98(6)190(284)236-213(259)307)373-143(121)74-350-417(328,439)394-119-27-165(257-50-96(4)188(282)234-211(257)305)371-141(119)72-348-415(326,437)392-117-25-163(369-139(117)70-277)255-48-94(2)186(280)232-209(255)303/h47-69,116-184,277-278H,24-46,70-92H2,1-23H3,(H,325,436)(H,326,437)(H,327,438)(H,328,439)(H,329,440)(H,330,441)(H,331,442)(H,332,443)(H,333,444)(H,334,445)(H,335,446)(H,336,447)(H,337,448)(H,338,449)(H,339,450)(H,340,451)(H,341,452)(H,342,453)(H,343,454)(H,344,455)(H,345,456)(H,346,457)(H,231,279,302)(H,232,280,303)(H,233,281,304)(H,234,282,305)(H,235,283,306)(H,236,284,307)(H,237,285,308)(H,238,286,309)(H,239,287,310)(H,240,288,311)(H,241,289,312)(H,242,290,313)(H,243,291,314)(H,244,292,315)(H,245,293,316)(H,246,294,317)(H,247,295,318)(H,248,296,319)(H,249,297,320)(H,250,298,321)(H,251,299,322)(H,252,300,323)(H,253,301,324)
InChIKey
OGKLNIIQPHLUMI-UHFFFAOYSA-N
Compound name
1-[4-hydroxy-5-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[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]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]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]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]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]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

7282.6006 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 7283.6079 311.5
[M+Na]+ 7305.5898 311.5
[M-H]- 7281.5933 311.5
[M+NH4]+ 7300.6344 311.5
[M+K]+ 7321.5638 311.5
[M+H-H2O]+ 7265.5979 311.5
[M+HCOO]- 7327.5988 311.5
[M+CH3COO]- 7341.6145 311.5
[M+Na-2H]- 7303.5753 311.5
[M]+ 7282.6001 311.5
[M]- 7282.6011 311.5
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.