Photofrin Porfimer Sodium

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₃₄H₃₈N₄NaO₅+

Molecular Weight

605.7 g/mol

InChI Key

GPVSXPYOJDJYKH-UHFFFAOYSA-N

1 2D Structure

Photofrin Porfimer Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

2.1.2 InChI

InChI=1S/C34H38N4O5.Na/c1-7-21-16(2)24-12-25-17(3)22(8-10-32(40)41)29(36-25)15-30-23(9-11-33(42)43)18(4)26(37-30)14-31-34(20(6)39)19(5)27(38-31)13-28(21)35-24;/h12-15,20,35,38-39H,7-11H2,1-6H3,(H,40,41)(H,42,43);/q;+1

2.1.3 InChI Key

GPVSXPYOJDJYKH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=C2C=C3C(=C(C(=CC4=NC(=CC5=NC(=CC(=C1C)N2)C(=C5CCC(=O)O)C)C(=C4C)CCC(=O)O)N3)C(C)O)C.[Na+]

2.2 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₈N₄NaO₅+
Molecular Weight	605.7 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	605.27398961 g/mol
Monoisotopic Mass	605.27398961 g/mol
Topological Polar Surface Area	152 Å²
Heavy Atom Count	44
Formal Charge	1
Complexity	982
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2