Gataparsen

Structural Information

Molecular Formula

C₂₀₂H₂₇₄N₅₉O₁₁₁P₁₇S₁₇

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)OC9C(OC(C9OCCOC)N1C=NC2=C1N=C(NC2=O)N)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=NC2=C1N=C(NC2=O)N)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)CO)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)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)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)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)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)O

InChI

InChI=1S/C202H274N59O111P17S17/c1-85-48-246(194(279)235-167(85)264)126-40-96(109(342-126)61-324-376(291,393)359-97-41-127(247-49-86(2)168(265)236-195(247)280)343-110(97)62-325-380(295,397)363-101-45-131(255-78-218-134-157(205)212-75-215-160(134)255)345-112(101)64-327-377(292,394)360-98-42-128(248-50-87(3)169(266)237-196(248)281)341-108(98)60-323-374(289,391)357-95-39-125(245-21-19-123(204)226-193(245)278)339-106(95)67-330-383(298,400)369-147-121(355-186(155(147)319-36-28-311-16)260-83-223-139-165(260)229-190(210)233-178(139)275)74-337-386(301,403)368-144-117(351-183(152(144)316-33-25-308-13)254-56-93(9)175(272)243-202(254)287)71-335-388(303,405)372-148-120(354-187(156(148)320-37-29-312-17)261-84-224-140-166(261)230-191(211)234-179(140)276)73-333-385(300,402)366-142-104(57-262)348-181(150(142)314-31-23-306-11)252-54-91(7)173(270)241-200(252)285)358-375(290,392)321-58-105-94(38-124(338-105)244-20-18-122(203)225-192(244)277)356-373(288,390)322-59-107-99(43-129(340-107)249-51-88(4)170(267)238-197(249)282)361-378(293,395)328-65-113-102(46-132(346-113)256-79-221-137-163(256)227-188(208)231-176(137)273)364-381(296,398)326-63-111-100(44-130(344-111)250-52-89(5)171(268)239-198(250)283)362-379(294,396)329-66-114-103(47-133(347-114)257-80-222-138-164(257)228-189(209)232-177(138)274)365-382(297,399)332-69-118-145(153(317-34-26-309-14)184(352-118)258-81-219-135-158(206)213-76-216-161(135)258)370-389(304,406)336-72-119-146(154(318-35-27-310-15)185(353-119)259-82-220-136-159(207)214-77-217-162(136)259)371-387(302,404)334-70-116-143(151(315-32-24-307-12)182(350-116)253-55-92(8)174(271)242-201(253)286)367-384(299,401)331-68-115-141(263)149(313-30-22-305-10)180(349-115)251-53-90(6)172(269)240-199(251)284/h18-21,48-56,75-84,94-121,124-133,141-156,180-187,262-263H,22-47,57-74H2,1-17H3,(H,288,390)(H,289,391)(H,290,392)(H,291,393)(H,292,394)(H,293,395)(H,294,396)(H,295,397)(H,296,398)(H,297,399)(H,298,400)(H,299,401)(H,300,402)(H,301,403)(H,302,404)(H,303,405)(H,304,406)(H2,203,225,277)(H2,204,226,278)(H2,205,212,215)(H2,206,213,216)(H2,207,214,217)(H,235,264,279)(H,236,265,280)(H,237,266,281)(H,238,267,282)(H,239,268,283)(H,240,269,284)(H,241,270,285)(H,242,271,286)(H,243,272,287)(H3,208,227,231,273)(H3,209,228,232,274)(H3,210,229,233,275)(H3,211,230,234,276)

InChIKey

BZRZNGDLBBZGMQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

• CID 129858699