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ACTIVE PHARMA INGREDIENTS

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Also known as: 384835-54-5, Sodium;2-[5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl [(2r)-2,3-di(hexadecanoyloxy)propyl] phosphate, Dtxsid20677177, 16:0 biotinyl pe, 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-n-(biotinyl) (sodium salt), powder

Molecular Formula

C₄₇H₈₇N₃NaO₁₀PS

Molecular Weight

940.2 g/mol

InChI Key

ZBLHTNMJPDLJFU-DISIHPEUSA-M

1 2D Structure

1 2-Dipalmitoyl-Sn-Glycero-3-Phosphoethanolamine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate

2.1.2 InChI

InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1

2.1.3 InChI Key

ZBLHTNMJPDLJFU-DISIHPEUSA-M

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)OC(=O)CCCCCCCCCCCCCCC.[Na+]

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)OC(=O)CCCCCCCCCCCCCCC.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 384835-54-5

2. Sodium;2-[5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl [(2r)-2,3-di(hexadecanoyloxy)propyl] Phosphate

3. Dtxsid20677177

4. 16:0 Biotinyl Pe, 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-n-(biotinyl) (sodium Salt), Powder

2.3 Create Date

2010-10-08

3 Chemical and Physical Properties

Molecular Formula	C₄₇H₈₇N₃NaO₁₀PS
Molecular Weight	940.2 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	45
Exact Mass	939.57474843 g/mol
Monoisotopic Mass	939.57474843 g/mol
Topological Polar Surface Area	207 Å²
Heavy Atom Count	63
Formal Charge	0
Complexity	1240
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2