Viomycin Sulfate

Synopsis, Chemistry

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Also known as: Hms1571o08

Molecular Formula

C₂₅H₄₅N₁₃O₁₄S

Molecular Weight

783.8 g/mol

InChI Key

AQONYROJHRNYQQ-QCCGTXRUSA-N

1 2D Structure

Viomycin Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,6-diamino-N-[(6Z)-3-(2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl)-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]hexanamide;sulfuric acid

2.1.2 InChI

InChI=1S/C25H43N13O10.H2O4S/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43;1-5(2,3)4/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48);(H2,1,2,3,4)/b13-7-;

2.1.3 InChI Key

AQONYROJHRNYQQ-QCCGTXRUSA-N

2.1.4 Canonical SMILES

C1C(NC(=NC1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCCN)N.OS(=O)(=O)O

2.1.5 Isomeric SMILES

C1C(NC(=NC1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)CC(CCCN)N.OS(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Hms1571o08

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₄₅N₁₃O₁₄S
Molecular Weight	783.8 g/mol
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	10
Exact Mass	783.29296433 g/mol
Monoisotopic Mass	783.29296433 g/mol
Topological Polar Surface Area	476 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1360
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2