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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

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 Formula	C₈₉H₁₅₂N₁₆NaO₃₆P
Molecular Weight	2076.2 g/mol
Hydrogen Bond Donor Count	21
Hydrogen Bond Acceptor Count	40
Rotatable Bond Count	70
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	743
Heavy Atom Count	143
Formal Charge	0
Complexity	3730
Isotope Atom Count	0
Defined Atom Stereocenter Count	21
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2