Cholesteryl-conjugated oligonucleotide

Structural Information

Molecular Formula

C₂₂₅H₂₉₅N₈₀O₉₇P₁₉S₁₈

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(OC1CO)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)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=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(NCCNC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O

InChI

InChI=1S/C225H295N80O97P19S18/c1-97(2)11-10-12-98(3)106-15-16-107-105-14-13-103-33-104(17-24-224(103,8)108(105)18-25-225(106,107)9)363-223(324)242-26-27-270-403(325,344-59-130-109(307)34-154(365-130)303-94-267-182-201(303)276-211(239)279-208(182)312)384-111-36-172(304-95-268-183-202(304)277-212(240)280-209(183)313)375-131(111)60-345-405(327,423)391-117-42-160(291-54-99(4)204(308)282-219(291)320)373-139(117)68-353-415(337,433)396-122-47-166(297-88-261-176-187(233)245-80-253-195(176)297)379-144(122)73-358-418(340,436)399-125-50-169(300-91-264-179-190(236)248-83-256-198(179)300)380-145(125)74-359-419(341,437)400-126-51-170(301-92-265-180-191(237)249-84-257-199(180)301)381-146(126)75-360-420(342,438)401-127-52-171(302-93-266-181-192(238)250-85-258-200(181)302)382-147(127)76-361-421(343,439)402-128-53-173(305-96-269-184-203(305)278-213(241)281-210(184)314)383-148(128)77-362-413(335,431)394-120-45-163(294-57-102(7)207(311)285-222(294)323)371-137(120)66-351-408(330,426)388-115-40-158(289-31-22-152(229)274-217(289)318)369-135(115)64-349-411(333,429)392-118-43-161(292-55-100(5)205(309)283-220(292)321)372-138(118)67-352-412(334,430)393-119-44-162(293-56-101(6)206(310)284-221(293)322)374-140(119)69-354-416(338,434)397-123-48-167(298-89-262-177-188(234)246-81-254-196(177)298)378-143(123)72-357-417(339,435)398-124-49-168(299-90-263-178-189(235)247-82-255-197(178)299)377-142(124)71-356-410(332,428)390-116-41-159(290-32-23-153(230)275-218(290)319)368-134(116)63-348-406(328,424)386-113-38-156(287-29-20-150(227)272-215(287)316)367-133(113)62-347-407(329,425)387-114-39-157(288-30-21-151(228)273-216(288)317)370-136(114)65-350-414(336,432)395-121-46-165(296-87-260-175-186(232)244-79-252-194(175)296)376-141(121)70-355-409(331,427)389-112-37-155(286-28-19-149(226)271-214(286)315)366-132(112)61-346-404(326,422)385-110-35-164(364-129(110)58-306)295-86-259-174-185(231)243-78-251-193(174)295/h13,19-23,28-32,54-57,78-98,104-148,154-173,306-307H,10-12,14-18,24-27,33-53,58-77H2,1-9H3,(H,242,324)(H,270,325)(H,326,422)(H,327,423)(H,328,424)(H,329,425)(H,330,426)(H,331,427)(H,332,428)(H,333,429)(H,334,430)(H,335,431)(H,336,432)(H,337,433)(H,338,434)(H,339,435)(H,340,436)(H,341,437)(H,342,438)(H,343,439)(H2,226,271,315)(H2,227,272,316)(H2,228,273,317)(H2,229,274,318)(H2,230,275,319)(H2,231,243,251)(H2,232,244,252)(H2,233,245,253)(H2,234,246,254)(H2,235,247,255)(H2,236,248,256)(H2,237,249,257)(H2,238,250,258)(H,282,308,320)(H,283,309,321)(H,284,310,322)(H,285,311,323)(H3,239,276,279,312)(H3,240,277,280,313)(H3,241,278,281,314)/t98-,104+,105+,106-,107+,108+,109+,110?,111+,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130-,131?,132?,133?,134?,135?,136?,137?,138?,139?,140?,141?,142?,143?,144?,145?,146?,147?,148?,154-,155?,156?,157?,158?,159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171?,172-,173?,224+,225-,403?,404?,405?,406?,407?,408?,409?,410?,411?,412?,413?,414?,415?,416?,417?,418?,419?,420?,421?/m1/s1

InChIKey

YQUIJKOKOZZXKL-SYQOTIGTSA-N

Compound name

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[[(3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-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)oxolan-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]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]carbamate

Related CIDs

• CID 16197483