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Chemistry

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Also known as: Dj674lg53m, Zilebesiran 3'-adenosine modification sodium, L96 (n-acetylgalactosamine (galnac) containing) 3'-adenosine modification sodium
Molecular Formula
C89H152N16NaO36P
Molecular Weight
2076.2  g/mol
InChI Key
FUHMXNACFUZXIQ-ZHSRMXMESA-M
FDA UNII
DJ674LG53M

Zilebesiran
1 2D Structure

Zilebesiran

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;[(2S,4R)-1-[12-[[1-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] phosphate
2.1.2 InChI
InChI=1S/C89H153N16O36P.Na/c1-54-75(121)78(124)71(100-55(2)109)86(137-54)133-37-17-14-23-63(113)91-31-20-34-94-66(116)28-40-130-49-89(50-131-41-29-67(117)95-35-21-32-92-64(114)24-15-18-38-134-87-72(101-56(3)110)79(125)76(122)60(45-106)139-87,51-132-42-30-68(118)96-36-22-33-93-65(115)25-16-19-39-135-88-73(102-57(4)111)80(126)77(123)61(46-107)140-88)103-69(119)26-12-10-8-6-7-9-11-13-27-70(120)104-44-59(112)43-58(104)48-136-142(127,128)141-81-62(47-108)138-85(82(81)129-5)105-53-99-74-83(90)97-52-98-84(74)105;/h52-54,58-62,71-73,75-82,85-88,106-108,112,121-126H,6-51H2,1-5H3,(H,91,113)(H,92,114)(H,93,115)(H,94,116)(H,95,117)(H,96,118)(H,100,109)(H,101,110)(H,102,111)(H,103,119)(H,127,128)(H2,90,97,98);/q;+1/p-1/t54-,58+,59-,60-,61-,62-,71-,72-,73-,75+,76+,77+,78-,79-,80-,81-,82-,85-,86-,87-,88-;/m1./s1
2.1.3 InChI Key
FUHMXNACFUZXIQ-ZHSRMXMESA-M
2.1.4 Canonical SMILES
CC1C(C(C(C(O1)OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2C(C(C(C(O2)CO)O)O)NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCOC3C(C(C(C(O3)CO)O)O)NC(=O)C)NC(=O)CCCCCCCCCCC(=O)N4CC(CC4COP(=O)([O-])OC5C(OC(C5OC)N6C=NC7=C(N=CN=C76)N)CO)O)NC(=O)C)O)O.[Na+]
2.1.5 Isomeric SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)CCCCCCCCCCC(=O)N4C[C@@H](C[C@H]4COP(=O)([O-])O[C@@H]5[C@H](O[C@H]([C@@H]5OC)N6C=NC7=C(N=CN=C76)N)CO)O)NC(=O)C)O)O.[Na+]
2.2 Other Identifiers
2.2.1 UNII
DJ674LG53M
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Dj674lg53m

2. Zilebesiran 3'-adenosine Modification Sodium

3. L96 (n-acetylgalactosamine (galnac) Containing) 3'-adenosine Modification Sodium

2.4 Create Date
2021-05-16
3 Chemical and Physical Properties
Molecular Weight 2076.2 g/mol
Molecular Formula C89H152N16NaO36P
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count40
Rotatable Bond Count70
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area743
Heavy Atom Count143
Formal Charge0
Complexity3730
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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