Tedelparin

Synopsis, Chemistry

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2 APIs, 3 DOSSIERS // FDF

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Also known as:

Molecular Formula

C₁₂H₁₇NO₂₀S₃-₄

Molecular Weight

591.5 g/mol

InChI Key

OHJKXVLJWUPWQG-UHFFFAOYSA-J

1 2D Structure

Tedelparin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate

2.1.2 InChI

InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-4

2.1.3 InChI Key

OHJKXVLJWUPWQG-UHFFFAOYSA-J

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)O)NS(=O)(=O)[O-])O)OC2C(C(C(C(O2)C(=O)[O-])O)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-]

2.2 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇NO₂₀S₃-₄
Molecular Weight	591.5 g/mol
XLogP3	-5.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	6
Exact Mass	590.95060545 g/mol
Monoisotopic Mass	590.95060545 g/mol
Topological Polar Surface Area	376 Å²
Heavy Atom Count	36
Formal Charge	-4
Complexity	1040
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1