U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

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

Molecular Formula C148H177N52O77P13S13
Molecular Weight 4735.795
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 51 / 51
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 16:51:27 UTC 2023
Edited
by admin
on Thu Jul 06 16:51:27 UTC 2023
Record UNII
3JKW7CI9IU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
COBOMARSEN
INN   USAN  
Official Name English
cobomarsen [INN]
Common Name English
COBOMARSEN [USAN]
Common Name English
M-11667 FREE ACID
Code English
M11667 FREE ACID
Code English
Cobomarsen [WHO-DD]
Common Name English
ALL-P-AMBO-5-METHYL-2'-O,4'-C-METHYLENE-P-THIOCYTIDYLYL-(3'->5')-2'-DEOXY-P-THIOADENYLYL-(3'->5')-5-METHYL-2'-O,4'-CMETHYLENE-P-THIOCYTIDYLYL-(3'->5')-2'-DEOXY-P-THIOGUANYLYL-(3'->5')-2'-DEOXY-P-THIOADENYLYL-(3'->5')-5-METHYL-2'-O,4'-CMETHYLENE-P-THIOURI
Systematic Name English
MRG-106 FREE ACID
Code English
Classification Tree Code System Code
FDA ORPHAN DRUG 748520
Created by admin on Thu Jul 06 16:51:27 UTC 2023 , Edited by admin on Thu Jul 06 16:51:27 UTC 2023
Code System Code Type Description
DRUG BANK
DB14931
Created by admin on Thu Jul 06 16:51:27 UTC 2023 , Edited by admin on Thu Jul 06 16:51:27 UTC 2023
PRIMARY
INN
10570
Created by admin on Thu Jul 06 16:51:27 UTC 2023 , Edited by admin on Thu Jul 06 16:51:27 UTC 2023
PRIMARY
USAN
DE-136
Created by admin on Thu Jul 06 16:51:27 UTC 2023 , Edited by admin on Thu Jul 06 16:51:27 UTC 2023
PRIMARY
PUBCHEM
126480232
Created by admin on Thu Jul 06 16:51:27 UTC 2023 , Edited by admin on Thu Jul 06 16:51:27 UTC 2023
PRIMARY
CAS
1848257-52-2
Created by admin on Thu Jul 06 16:51:27 UTC 2023 , Edited by admin on Thu Jul 06 16:51:27 UTC 2023
PRIMARY
FDA UNII
3JKW7CI9IU
Created by admin on Thu Jul 06 16:51:27 UTC 2023 , Edited by admin on Thu Jul 06 16:51:27 UTC 2023
PRIMARY
NCI_THESAURUS
C124225
Created by admin on Thu Jul 06 16:51:27 UTC 2023 , Edited by admin on Thu Jul 06 16:51:27 UTC 2023
PRIMARY
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SALT/SOLVATE -> PARENT
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ACTIVE MOIETY