Custirsen

Structural Information

Molecular Formula

C₂₃₁H₃₁₂N₇₈O₁₁₉P₂₀S₂₀

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)OC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=NC2=C1N=C(NC2=O)N)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=NC2=C(N=CN=C21)N)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)CO)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)O

InChI

InChI=1S/C231H312N78O119P20S20/c1-97-52-295(224(324)273-181(97)235)210-174(361-32-24-353-10)166(118(60-310)401-210)422-444(347,464)383-78-136-171(179(366-37-29-358-15)215(406-136)308-95-265-160-189(243)253-86-259-195(160)308)427-448(351,468)387-80-138-172(180(367-38-30-359-16)216(408-138)309-96-269-164-199(309)279-220(247)283-208(164)320)428-447(350,467)385-76-134-168(175(362-33-25-354-11)211(403-134)296-53-98(2)182(236)274-225(296)325)423-442(345,462)380-73-131-114(48-151(397-131)303-90-263-158-187(241)251-84-257-193(158)303)417-439(342,459)379-72-128-115(49-152(398-128)304-91-266-161-196(304)276-217(244)280-205(161)317)418-435(338,455)370-63-121-107(41-144(390-121)291-22-19-141(234)272-223(291)323)411-430(333,450)374-67-125-111(45-148(394-125)300-87-260-155-184(238)248-81-254-190(155)300)415-437(340,457)378-71-130-117(51-154(400-130)306-93-268-163-198(306)278-219(246)282-207(163)319)420-440(343,460)376-68-126-112(46-149(395-126)301-88-261-156-185(239)249-82-255-191(156)301)416-438(341,458)377-70-129-116(50-153(399-129)305-92-267-162-197(305)277-218(245)281-206(162)318)419-436(339,456)373-66-124-109(43-146(393-124)293-56-101(5)201(313)285-228(293)328)413-433(336,453)368-61-119-105(39-142(388-119)289-20-17-139(232)270-221(289)321)409-429(332,449)371-64-122-110(44-147(391-122)294-57-102(6)202(314)286-229(294)329)414-434(337,454)372-65-123-108(42-145(392-123)292-55-100(4)200(312)284-227(292)327)412-432(335,452)369-62-120-106(40-143(389-120)290-21-18-140(233)271-222(290)322)410-431(334,451)375-69-127-113(47-150(396-127)302-89-262-157-186(240)250-83-256-192(157)302)421-441(344,461)382-75-133-167(177(364-35-27-356-13)213(405-133)299-59-104(8)204(316)288-231(299)331)424-445(348,465)384-77-135-169(176(363-34-26-355-12)212(404-135)297-54-99(3)183(237)275-226(297)326)425-446(349,466)386-79-137-170(178(365-36-28-357-14)214(407-137)307-94-264-159-188(242)252-85-258-194(159)307)426-443(346,463)381-74-132-165(311)173(360-31-23-352-9)209(402-132)298-58-103(7)203(315)287-230(298)330/h17-22,52-59,81-96,105-138,142-154,165-180,209-216,310-311H,23-51,60-80H2,1-16H3,(H,332,449)(H,333,450)(H,334,451)(H,335,452)(H,336,453)(H,337,454)(H,338,455)(H,339,456)(H,340,457)(H,341,458)(H,342,459)(H,343,460)(H,344,461)(H,345,462)(H,346,463)(H,347,464)(H,348,465)(H,349,466)(H,350,467)(H,351,468)(H2,232,270,321)(H2,233,271,322)(H2,234,272,323)(H2,235,273,324)(H2,236,274,325)(H2,237,275,326)(H2,238,248,254)(H2,239,249,255)(H2,240,250,256)(H2,241,251,257)(H2,242,252,258)(H2,243,253,259)(H,284,312,327)(H,285,313,328)(H,286,314,329)(H,287,315,330)(H,288,316,331)(H3,244,276,280,317)(H3,245,277,281,318)(H3,246,278,282,319)(H3,247,279,283,320)

InChIKey

RCFZILUHCNXXFY-UHFFFAOYSA-N

Compound name

1-[5-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[2-[[[2-[[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-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-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]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]-4-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[hydroxy-[[3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

Related CIDs

• CID 56841794
• CID 72941942
• CID 76964582
• CID 129630227