U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C148H177N52O77P13S13
Molecular Weight 4735.795
Optical Activity UNSPECIFIED
Defined Stereocenters 51 / 51
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of COBOMARSEN

SMILES

CC1=CN([C@@H]2O[C@@]%21(COP(O)(=S)O[C@H]3[C@H]4OC[C@]3(COP(O)(=S)O[C@H]5C[C@@H](O[C@@H]5COP(O)(=S)O[C@H]6C[C@@H](O[C@@H]6COP(O)(=S)O[C@H]7[C@H]8OC[C@]7(COP(O)(=S)O[C@H]9C[C@@H](O[C@@H]9COP(O)(=S)O[C@H]%10[C@H]%11OC[C@]%10(CO)O[C@H]%11N%12C=C(C)C(N)=NC%12=O)N%13C=NC%14=C%13N=CN=C%14N)O[C@H]8N%15C=C(C)C(N)=NC%15=O)N%16C=NC%17=C%16N=C(N)NC%17=O)N%18C=NC%19=C%18N=CN=C%19N)O[C@H]4N%20C=C(C)C(=O)NC%20=O)CO[C@@H]2[C@@H]%21OP(O)(=S)OC[C@H]%22O[C@H](C[C@@H]%22OP(O)(=S)OC[C@@]%23%24CO[C@@H]([C@@H](O%23)N%25C=NC%26=C%25N=C(N)NC%26=O)[C@@H]%24OP(O)(=S)OC[C@H]%27O[C@H](C[C@@H]%27OP(O)(=S)OC[C@@]%28%29CO[C@@H]([C@@H](O%28)N%30C=NC%31=C%30N=CN=C%31N)[C@@H]%29OP(O)(=S)OC[C@@]%32%33CO[C@@H]([C@@H](O%32)N%34C=C(C)C(=O)NC%34=O)[C@@H]%33OP(O)(=S)OC[C@@]%35%36CO[C@@H]([C@@H](O%35)N%37C=C(C)C(=O)NC%37=O)[C@@H]%36OP(O)(=S)OC[C@]%38%39CO[C@H]([C@@H]%38O)[C@@H](O%39)N%40C=NC%41=C%40N=CN=C%41N)N%42C=CC(N)=NC%42=O)N%43C=NC%44=C%43N=CN=C%44N)C(=O)NC1=O

InChI

InChIKey=NNUHKSNTEOVPHV-XHZCTNOISA-N
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

HIDE SMILES / InChI

Approval Year