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2D Structure
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

2D Structure

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 Weight 940.2 g/mol
Molecular Formula C47H87N3NaO10PS
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count45
Exact Mass939.57474843 g/mol
Monoisotopic Mass939.57474843 g/mol
Topological Polar Surface Area207 Ų
Heavy Atom Count63
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2