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Also known as: Ah6wa47yr3, Tp-317

Molecular Formula

C₅₂H₈₆MgN₄O₁₄

Molecular Weight

1015.6 g/mol

InChI Key

SDQHYEFWEQOSBL-DXJCSENFSA-L

FDA UNII

AH6WA47YR3

1 2D Structure

TP-317

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

magnesium;(2S)-2,6-diaminohexanoate;(5R,6Z,8E,10E,12S,14Z,16E,18S)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

2.1.2 InChI

InChI=1S/2C20H30O5.2C6H14N2O2.Mg/c2*1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25;2*7-4-2-1-3-5(8)6(9)10;/h2*3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25);2*5H,1-4,7-8H2,(H,9,10);/q;;;;+2/p-2/b2*4-3+,9-5-,11-8+,12-6+,13-7-;;;/t2*17-,18+,19-;2*5-;/m0000./s1

2.1.3 InChI Key

SDQHYEFWEQOSBL-DXJCSENFSA-L

2.2 Other Identifiers

2.2.1 UNII

AH6WA47YR3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ah6wa47yr3

2. Tp-317

2.4 Create Date

2023-01-24

3 Chemical and Physical Properties

Molecular Formula	C₅₂H₈₆MgN₄O₁₄
Molecular Weight	1015.6 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	34
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	380
Heavy Atom Count	71
Formal Charge	0
Complexity	589
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	10
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5