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Chemistry

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Also known as: D11659
Molecular Formula
C26H24ClN2Na2O6P
Molecular Weight
572.9  g/mol
InChI Key
IHNKFKPPZJVMMZ-PPLJNSMQSA-L

Tolvaptan Sodium Phosphate
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 Weight 572.9 g/mol
Molecular Formula C26H24ClN2Na2O6P
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass572.0855897 g/mol
Monoisotopic Mass572.0855897 g/mol
Topological Polar Surface Area122 Ų
Heavy Atom Count38
Formal Charge0
Complexity828
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

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