Tolvaptan Sodium Phosphate

Synopsis, Chemistry

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Also known as: D11659

Molecular Formula

C₂₆H₂₄ClN₂Na₂O₆P

Molecular Weight

572.9 g/mol

InChI Key

IHNKFKPPZJVMMZ-PPLJNSMQSA-L

1 2D Structure

Tolvaptan Sodium Phosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;[(5R)-7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] phosphate

2.1.2 InChI

InChI=1S/C26H26ClN2O6P.2Na/c1-16-6-3-4-7-20(16)25(30)28-19-10-11-21(17(2)14-19)26(31)29-13-5-8-24(35-36(32,33)34)22-15-18(27)9-12-23(22)29;;/h3-4,6-7,9-12,14-15,24H,5,8,13H2,1-2H3,(H,28,30)(H2,32,33,34);;/q;2*+1/p-2/t24-;;/m1../s1

2.1.3 InChI Key

IHNKFKPPZJVMMZ-PPLJNSMQSA-L

2.1.4 Canonical SMILES

CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)OP(=O)([O-])[O-])C.[Na+].[Na+]

2.1.5 Isomeric SMILES

CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCC[C@H](C4=C3C=CC(=C4)Cl)OP(=O)([O-])[O-])C.[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. D11659

2.3 Create Date

2020-05-18

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₄ClN₂Na₂O₆P
Molecular Weight	572.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	572.0855897 g/mol
Monoisotopic Mass	572.0855897 g/mol
Topological Polar Surface Area	122 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	828
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3