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Chemistry

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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

Zerlasiran
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 Weight 1859.9 g/mol
Molecular Formula C66H122N6O38P4S4
XLogP3-2.7
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count42
Rotatable Bond Count63
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area742
Heavy Atom Count118
Formal Charge0
Complexity2980
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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