5'-d[tg]-spa-d[aag]-spa-d[tcacc]-spa-d[gcc]-spa-dt-3', phosphorothioate oligodeoxynucleotide

Structural Information

Molecular Formula

C₂₃₅H₂₈₁N₇₅O₈₇P₁₈S₁₈

SMILES

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3C(N(CC(C3OC)N4C=NC5=C(N=CN=C54)N)C(C6=CC=CC=C6)C7=CC=CC=C7)COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1C(N(CC(C1OC)N1C=NC2=C(N=CN=C21)N)C(C1=CC=CC=C1)C1=CC=CC=C1)COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=O)(OC1C(N(CC(C1OC)N1C=NC2=C(N=CN=C21)N)C(C1=CC=CC=C1)C1=CC=CC=C1)COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1C(N(CC(C1OC)N1C=NC2=C(N=CN=C21)N)C(C1=CC=CC=C1)C1=CC=CC=C1)COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)O)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O

InChI

InChI=1S/C235H281N75O87P18S18/c1-114-72-298(233(323)286-219(114)312)166-58-133(311)147(367-166)83-354-412(341,430)394-198-129(294(190(117-32-16-8-17-33-117)118-34-18-9-19-35-118)75-125(194(198)345-4)301-104-265-180-202(241)251-97-258-209(180)301)79-350-399(328,417)381-134-59-167(289-53-48-161(236)275-228(289)318)368-149(134)85-356-404(333,422)386-137-62-170(292-56-51-164(239)278-231(292)321)372-153(137)89-359-409(338,427)393-146-71-179(310-113-274-189-218(310)282-227(250)285-224(189)317)380-160(146)96-366-415(344,433)397-200-130(295(191(119-36-20-10-21-37-119)120-38-22-11-23-39-120)76-127(196(200)347-6)303-106-267-182-204(243)253-99-260-211(182)303)80-351-400(329,418)382-135-60-168(290-54-49-162(237)276-229(290)319)369-150(135)86-355-403(332,421)385-136-61-169(291-55-50-163(238)277-230(291)320)371-152(136)88-358-408(337,426)390-141-66-174(305-108-269-184-206(245)255-101-262-213(184)305)375-155(141)90-360-405(334,423)387-138-63-171(293-57-52-165(240)279-232(293)322)370-151(138)87-357-407(336,425)389-140-65-173(300-74-116(3)221(314)288-235(300)325)374-154(140)94-364-413(342,431)395-199-131(296(192(121-40-24-12-25-41-121)122-42-26-13-27-43-122)77-126(195(199)346-5)302-105-266-181-203(242)252-98-259-210(181)302)81-352-402(331,420)384-145-70-178(309-112-273-188-217(309)281-226(249)284-223(188)316)379-158(145)93-363-411(340,429)391-142-67-175(306-109-270-185-207(246)256-102-263-214(185)306)376-156(142)91-361-410(339,428)392-143-68-176(307-110-271-186-208(247)257-103-264-215(186)307)377-159(143)95-365-414(343,432)396-201-132(297(193(123-44-28-14-29-45-123)124-46-30-15-31-47-124)78-128(197(201)348-7)304-107-268-183-205(244)254-100-261-212(183)304)82-353-401(330,419)383-144-69-177(308-111-272-187-216(308)280-225(248)283-222(187)315)378-157(144)92-362-406(335,424)388-139-64-172(373-148(139)84-349-398(326,327)416)299-73-115(2)220(313)287-234(299)324/h8-57,72-74,97-113,125-160,166-179,190-201,311H,58-71,75-96H2,1-7H3,(H,328,417)(H,329,418)(H,330,419)(H,331,420)(H,332,421)(H,333,422)(H,334,423)(H,335,424)(H,336,425)(H,337,426)(H,338,427)(H,339,428)(H,340,429)(H,341,430)(H,342,431)(H,343,432)(H,344,433)(H2,236,275,318)(H2,237,276,319)(H2,238,277,320)(H2,239,278,321)(H2,240,279,322)(H2,241,251,258)(H2,242,252,259)(H2,243,253,260)(H2,244,254,261)(H2,245,255,262)(H2,246,256,263)(H2,247,257,264)(H,286,312,323)(H,287,313,324)(H,288,314,325)(H2,326,327,416)(H3,248,280,283,315)(H3,249,281,284,316)(H3,250,282,285,317)

InChIKey

XSRHDFZTXYAXPO-UHFFFAOYSA-N

Compound name

1-[5-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-(dihydroxyphosphinothioyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-1-benzhydryl-4-methoxypiperidin-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-1-benzhydryl-4-methoxypiperidin-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-1-benzhydryl-4-methoxypiperidin-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-1-benzhydryl-4-methoxypiperidin-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

Related CIDs

• CID 16134240