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Also known as: Vtf9mmj8cn, Methylcytidylyl-5'-[o-[21-[[2-(acetylamino)-2-deoxy-beta-d-galactopyranosyl]oxy]-9,9-bis[12-[[2-(acetylamino)-2-deoxy-beta-d-galactopyranosyl]oxy]-7-mercapto-7-oxido-2,6,8-trioxa-7-phosphadodec-1-yl]-16-mercapto-16-oxido-7,11,15,17-tetraoxa-16-phosphaheneicos-1-yl] hydroxy phosphate]

Molecular Formula

C₆₆H₁₂₂N₆O₃₈P₄S₄

Molecular Weight

1859.9 g/mol

InChI Key

ORJSJIGSEZSCDD-JOZDTAFESA-N

FDA UNII

VTF9MMJ8CN

1 2D Structure

Zerlasiran

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2R,3R,4R,5R,6R)-2-[4-[3-[2,2-bis[3-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[6-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyhexoxy]propoxy]propoxy-hydroxyphosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

2.1.2 InChI

InChI=1S/C66H122N6O38P4S4/c1-42(76)68-50-57(83)53(79)45(34-73)108-62(50)96-24-9-12-28-99-111(87,115)103-31-15-21-93-39-66(40-94-22-16-32-104-112(88,116)100-29-13-10-25-97-63-51(69-43(2)77)58(84)54(80)46(35-74)109-63,41-95-23-17-33-105-113(89,117)101-30-14-11-26-98-64-52(70-44(3)78)59(85)55(81)47(36-75)110-64)38-92-20-7-5-6-8-27-102-114(90,118)106-37-48-56(82)60(91-4)61(107-48)72-19-18-49(67)71-65(72)86/h18-19,45-48,50-64,73-75,79-85H,5-17,20-41H2,1-4H3,(H,68,76)(H,69,77)(H,70,78)(H,87,115)(H,88,116)(H,89,117)(H,90,118)(H2,67,71,86)/t45-,46-,47-,48-,50-,51-,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,66?,111?,112?,113?,114?/m1/s1

2.1.3 InChI Key

ORJSJIGSEZSCDD-JOZDTAFESA-N

2.1.4 Canonical SMILES

CC(=O)NC1C(C(C(OC1OCCCCOP(=S)(O)OCCCOCC(COCCCCCCOP(=S)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)OC)O)(COCCCOP(=S)(O)OCCCCOC4C(C(C(C(O4)CO)O)O)NC(=O)C)COCCCOP(=S)(O)OCCCCOC5C(C(C(C(O5)CO)O)O)NC(=O)C)CO)O)O

2.1.5 Isomeric SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCCCOP(=S)(O)OCCCOCC(COCCCCCCOP(=S)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)OC)O)(COCCCOP(=S)(O)OCCCCO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)COCCCOP(=S)(O)OCCCCO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)CO)O)O

2.2 Other Identifiers

2.2.1 UNII

VTF9MMJ8CN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Vtf9mmj8cn

2. Methylcytidylyl-5'-[o-[21-[[2-(acetylamino)-2-deoxy-beta-d-galactopyranosyl]oxy]-9,9-bis[12-[[2-(acetylamino)-2-deoxy-beta-d-galactopyranosyl]oxy]-7-mercapto-7-oxido-2,6,8-trioxa-7-phosphadodec-1-yl]-16-mercapto-16-oxido-7,11,15,17-tetraoxa-16-phosphaheneicos-1-yl] Hydroxy Phosphate]

2.4 Create Date

2023-01-03

3 Chemical and Physical Properties

Molecular Formula	C₆₆H₁₂₂N₆O₃₈P₄S₄
Molecular Weight	1859.9 g/mol
XLogP3	-2.7
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	42
Rotatable Bond Count	63
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	742
Heavy Atom Count	118
Formal Charge	0
Complexity	2980
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1