Cobomarsen

Structural Information

Molecular Formula

C₁₄₈H₁₇₇N₅₂O₇₇P₁₃S₁₃

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)COP(=S)(O)O[C@H]4[C@@H]5[C@@H](O[C@]4(CO5)COP(=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]9[C@@H](O[C@]8(CO9)COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1[C@@H]2[C@@H](O[C@]1(CO2)CO)N1C=C(C(=NC1=O)N)C)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=NC1=O)N)C)N1C=NC2=C1N=C(NC2=O)N)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=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@]12CO[C@H]([C@@H]1OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@]13CO[C@H]([C@@H]1OP(=S)(O)OC[C@]14CO[C@H]([C@@H]1OP(=S)(O)OC[C@]15CO[C@H]([C@@H]1OP(=S)(O)OC[C@]16CO[C@H]([C@@H]1O)[C@@H](O6)N1C=NC6=C(N=CN=C61)N)[C@@H](O5)N1C=C(C(=O)NC1=O)C)[C@@H](O4)N1C=C(C(=O)NC1=O)C)[C@@H](O3)N1C=NC3=C(N=CN=C31)N)[C@@H](O2)N1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C148H177N52O77P13S13/c1-55-14-188(134(210)177-102(55)150)123-85-94(140(25-201,256-123)26-230-85)270-279(217,292)239-23-69-64(11-74(253-69)195-49-170-78-105(153)160-44-165-110(78)195)268-284(222,297)244-36-142-28-231-86(124(258-142)189-15-56(2)103(151)178-135(189)211)95(142)271-280(218,293)241-22-68-62(13-76(255-68)197-51-174-82-114(197)179-131(157)181-120(82)207)265-278(216,291)238-20-67-63(10-73(252-67)194-48-169-77-104(152)159-43-164-109(77)194)267-285(223,298)245-37-143-29-233-88(126(259-143)191-17-58(4)117(204)184-137(191)213)97(143)275-288(226,301)248-40-144-30-232-87(125(260-144)190-16-57(3)116(203)183-136(190)212)96(144)272-281(219,294)242-24-70-65(12-75(254-70)196-50-171-79-106(154)161-45-166-111(79)196)269-286(224,299)246-38-147-33-237-92(130(264-147)200-54-175-83-115(200)180-132(158)182-121(83)208)100(147)273-282(220,295)240-21-66-61(9-72(251-66)187-8-7-71(149)176-133(187)209)266-283(221,296)247-39-148-34-236-91(129(263-148)199-53-173-81-108(156)163-47-168-113(81)199)101(148)277-290(228,303)250-42-146-32-235-90(128(262-146)193-19-60(6)119(206)186-139(193)215)99(146)276-289(227,302)249-41-145-31-234-89(127(261-145)192-18-59(5)118(205)185-138(192)214)98(145)274-287(225,300)243-35-141-27-229-84(93(141)202)122(257-141)198-52-172-80-107(155)162-46-167-112(80)198/h7-8,14-19,43-54,61-70,72-76,84-101,122-130,201-202H,9-13,20-42H2,1-6H3,(H,216,291)(H,217,292)(H,218,293)(H,219,294)(H,220,295)(H,221,296)(H,222,297)(H,223,298)(H,224,299)(H,225,300)(H,226,301)(H,227,302)(H,228,303)(H2,149,176,209)(H2,150,177,210)(H2,151,178,211)(H2,152,159,164)(H2,153,160,165)(H2,154,161,166)(H2,155,162,167)(H2,156,163,168)(H,183,203,212)(H,184,204,213)(H,185,205,214)(H,186,206,215)(H3,157,179,181,207)(H3,158,180,182,208)/t61-,62-,63-,64-,65-,66+,67+,68+,69+,70+,72+,73+,74+,75+,76+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,122+,123+,124+,125+,126+,127+,128+,129+,130+,140-,141+,142+,143+,144+,145+,146+,147+,148+,278?,279?,280?,281?,282?,283?,284?,285?,286?,287?,288?,289?,290?/m0/s1

InChIKey

NNUHKSNTEOVPHV-XHZCTNOISA-N

Compound name

1-[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3S,5R)-2-[[[(1S,3R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-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]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(2R,3S,5R)-3-[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-7-[[(1R,3R,4R,7S)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

Related CIDs

• CID 126480232