Tofersen

Structural Information

Molecular Formula

C₂₃₀H₃₁₇N₇₂O₁₂₃P₁₉S₁₅

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8OCCOC)N9C=NC1=C(N=CN=C19)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)N1C=NC2=C1N=C(NC2=O)N)COP(=S)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)N1C=NC2=C(N=CN=C21)N)COP(=S)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)N1C=C(C(=NC1=O)N)C)CO)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=NC1=O)N)C)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=NC1=O)N)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)OCCOC)OP(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=C(C(=O)NC1=O)C)OCCOC)O)S

InChI

InChI=1S/C230H317N72O123P19S15/c1-98-52-283(220(314)266-178(98)231)139-42-109(407-430(333,445)373-66-124-114(47-144(391-124)288-60-106(9)201(308)280-228(288)322)412-435(338,450)380-72-129-118(51-148(396-129)296-91-259-151-185(238)247-85-253-191(151)296)416-439(342,454)383-79-135-160(170(360-34-24-350-14)209(400-135)291-55-101(4)181(234)269-223(291)317)417-426(325,326)369-77-133-166(176(366-40-30-356-20)213(402-133)299-94-262-154-188(241)250-88-256-194(154)299)424-443(346,458)385-81-137-162(172(362-36-26-352-16)214(405-137)300-95-263-155-195(300)271-217(242)274-204(155)311)419-427(327,328)368-75-131-164(174(364-38-28-354-18)210(399-131)292-56-102(5)182(235)270-224(292)318)422-441(344,456)382-74-130-158(304)168(358-32-22-348-12)207(398-130)293-62-108(11)203(310)282-230(293)324)120(387-139)64-372-431(334,446)409-111-44-141(285-57-103(6)198(305)277-225(285)319)389-122(111)67-374-432(335,447)410-112-45-142(286-58-104(7)199(306)278-226(286)320)390-123(112)68-375-433(336,448)411-113-46-143(287-59-105(8)200(307)279-227(287)321)392-125(113)69-377-438(341,453)415-117-50-147(295-90-258-150-184(237)246-84-252-190(150)295)394-127(117)70-378-434(337,449)408-110-43-140(284-53-99(2)179(232)267-221(284)315)388-121(110)65-376-437(340,452)414-116-49-146(294-89-257-149-183(236)245-83-251-189(149)294)395-128(116)71-379-436(339,451)413-115-48-145(289-61-107(10)202(309)281-229(289)323)393-126(115)73-381-440(343,455)423-165-132(401-212(175(165)365-39-29-355-19)298-93-261-153-187(240)249-87-255-193(153)298)76-370-429(331,332)420-163-138(406-215(173(163)363-37-27-353-17)301-96-264-156-196(301)272-218(243)275-205(156)312)82-386-444(347,459)425-167-134(403-216(177(167)367-41-31-357-21)302-97-265-157-197(302)273-219(244)276-206(157)313)78-371-428(329,330)418-161-136(404-211(171(161)361-35-25-351-15)297-92-260-152-186(239)248-86-254-192(152)297)80-384-442(345,457)421-159-119(63-303)397-208(169(159)359-33-23-349-13)290-54-100(3)180(233)268-222(290)316/h52-62,83-97,109-148,158-177,207-216,303-304H,22-51,63-82H2,1-21H3,(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,445)(H,334,446)(H,335,447)(H,336,448)(H,337,449)(H,338,450)(H,339,451)(H,340,452)(H,341,453)(H,342,454)(H,343,455)(H,344,456)(H,345,457)(H,346,458)(H,347,459)(H2,231,266,314)(H2,232,267,315)(H2,233,268,316)(H2,234,269,317)(H2,235,270,318)(H2,236,245,251)(H2,237,246,252)(H2,238,247,253)(H2,239,248,254)(H2,240,249,255)(H2,241,250,256)(H,277,305,319)(H,278,306,320)(H,279,307,321)(H,280,308,322)(H,281,309,323)(H,282,310,324)(H3,242,271,274,311)(H3,243,272,275,312)(H3,244,273,276,313)/t109-,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+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,207+,208+,209+,210+,211+,212+,213+,214+,215+,216+,430?,431?,432?,433?,434?,435?,436?,437?,438?,439?,440?,441?,442?,443?,444?/m0/s1

InChIKey

AZBXTZOFHIRMCD-SIVATHJTSA-N

Compound name

[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3R,4R,5R)-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-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-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]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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-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] hydrogen phosphate

Related CIDs

• CID 172873401
• CID 172873402