Pyronaridine Tetraphosphate

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₂₉H₄₄ClN₅O₁₈P₄

Molecular Weight

910.0 g/mol

InChI Key

JDVZOLDKAQEQDD-UHFFFAOYSA-N

1 2D Structure

Pyronaridine Tetraphosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one;phosphoric acid

2.1.2 InChI

InChI=1S/C29H32ClN5O2.4H3O4P/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35;4*1-5(2,3)4/h6-9,14-16,32-33H,2-5,10-13,17-18H2,1H3;4*(H3,1,2,3,4)

2.1.3 InChI Key

JDVZOLDKAQEQDD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C2C(=C(C3=C(N2)C=C(C=C3)Cl)N=C4C=C(C(=O)C(=C4)CN5CCCC5)CN6CCCC6)N1.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O

2.1.5 Isomeric SMILES

COC1=CC=C2C(=C(C3=C(N2)C=C(C=C3)Cl)N=C4C=C(C(=O)C(=C4)CN5CCCC5)CN6CCCC6)N1.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O

2.2 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₄₄ClN₅O₁₈P₄
Molecular Weight	910.0 g/mol
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	6
Exact Mass	909.1320353 g/mol
Monoisotopic Mass	909.1320353 g/mol
Topological Polar Surface Area	380 A^2
Heavy Atom Count	57
Formal Charge	0
Complexity	1130
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5