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Chemistry

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Also known as: Akos015904327, Ft-0642499
Molecular Formula
C21H37Li3N7O18P3S
Molecular Weight
821.4  g/mol
InChI Key
VYMAJVUGLWJGOO-UHFFFAOYSA-K

Ubidecarenone
1 2D Structure

Ubidecarenone

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate;dihydrate
2.1.2 InChI
InChI=1S/C21H36N7O16P3S.3Li.2H2O/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;;;;;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);;;;2*1H2/q;3*+1;;/p-3
2.1.3 InChI Key
VYMAJVUGLWJGOO-UHFFFAOYSA-K
2.1.4 Canonical SMILES
[Li+].[Li+].[Li+].CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)[O-])C(C(=O)NCCC(=O)NCCS)O.O.O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Akos015904327

2. Ft-0642499

2.3 Create Date
2009-08-08
3 Chemical and Physical Properties
Molecular Weight 821.4 g/mol
Molecular Formula C21H37Li3N7O18P3S
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count18
Exact Mass821.1608748 g/mol
Monoisotopic Mass821.1608748 g/mol
Topological Polar Surface Area358 Ų
Heavy Atom Count53
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count6

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