Agatolimod

Structural Information

Molecular Formula

C₂₃₈H₃₁₄N₇₅O₁₂₇P₂₃S₂₃

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(OC1COP(=S)(O)OC1CC(OC1CO)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC(=C1C)C(=O)NC(=C)N)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)O

InChI

InChI=1S/C238H314N75O127P23S23/c1-93-49-294(225(334)266-191(93)244)167-31-115(424-450(357,473)376-69-139-116(32-168(400-139)295-50-94(2)192(245)267-226(295)335)425-451(358,474)379-72-142-120(36-172(403-142)299-54-98(6)196(249)271-230(299)339)429-456(363,479)392-85-155-131(47-183(416-155)312-91-259-189-200(312)275-219(253)280-214(189)328)439-462(369,485)386-79-149-123(39-175(410-149)304-59-103(11)206(320)286-235(304)344)431-448(355,471)375-68-138-114(30-165(399-138)293-24-20-160(243)265-224(293)333)422-446(353,469)391-84-154-129(45-181(415-154)310-89-257-187-198(310)273-217(251)278-212(187)326)437-460(367,483)384-75-145-121(37-173(406-145)302-57-101(9)204(318)284-233(302)342)423-441(348,464)371-64-134-109(315)25-161(395-134)300-55-99(7)202(316)282-231(300)340)140(401-167)70-378-453(360,476)427-119-35-171(298-53-97(5)195(248)270-229(298)338)405-144(119)74-383-459(366,482)436-128-44-180(309-88-256-186-197(309)272-216(250)277-211(186)325)413-152(128)83-390-445(352,468)421-113-29-164(292-23-19-159(242)264-223(292)332)398-137(113)67-374-449(356,472)432-124-40-176(305-60-104(12)207(321)287-236(305)345)411-150(124)80-387-463(370,486)440-132-48-184(313-92-260-190-201(313)276-220(254)281-215(190)329)417-156(132)86-393-457(364,480)434-126-42-178(307-62-106(14)209(323)289-238(307)347)408-147(126)77-381-455(362,478)433-125-41-177(306-61-105(13)208(322)288-237(306)346)407-146(125)76-380-454(361,477)428-117-33-169(296-51-95(3)193(246)268-227(296)336)402-141(117)71-377-452(359,475)426-118-34-170(297-52-96(4)194(247)269-228(297)337)404-143(118)73-382-458(365,481)435-127-43-179(308-87-255-185(107(308)15)210(324)261-108(16)239)412-151(127)81-388-443(350,466)419-112-28-163(291-22-18-158(241)263-222(291)331)397-136(112)66-373-447(354,470)430-122-38-174(303-58-102(10)205(319)285-234(303)343)409-148(122)78-385-461(368,484)438-130-46-182(311-90-258-188-199(311)274-218(252)279-213(188)327)414-153(130)82-389-444(351,467)420-111-27-162(290-21-17-157(240)262-221(290)330)396-135(111)65-372-442(349,465)418-110-26-166(394-133(110)63-314)301-56-100(8)203(317)283-232(301)341/h17-24,49-62,87-92,109-156,161-184,314-315H,16,25-48,63-86,239H2,1-15H3,(H,261,324)(H,348,464)(H,349,465)(H,350,466)(H,351,467)(H,352,468)(H,353,469)(H,354,470)(H,355,471)(H,356,472)(H,357,473)(H,358,474)(H,359,475)(H,360,476)(H,361,477)(H,362,478)(H,363,479)(H,364,480)(H,365,481)(H,366,482)(H,367,483)(H,368,484)(H,369,485)(H,370,486)(H2,240,262,330)(H2,241,263,331)(H2,242,264,332)(H2,243,265,333)(H2,244,266,334)(H2,245,267,335)(H2,246,268,336)(H2,247,269,337)(H2,248,270,338)(H2,249,271,339)(H,282,316,340)(H,283,317,341)(H,284,318,342)(H,285,319,343)(H,286,320,344)(H,287,321,345)(H,288,322,346)(H,289,323,347)(H3,250,272,277,325)(H3,251,273,278,326)(H3,252,274,279,327)(H3,253,275,280,328)(H3,254,276,281,329)

InChIKey

GUVMFDICMFQHSZ-UHFFFAOYSA-N

Compound name

N-(1-aminoethenyl)-1-[4-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-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]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-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]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]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]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylimidazole-4-carboxamide

Related CIDs

• CID 56841790