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ACTIVE PHARMA INGREDIENTS

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Also known as: 9045-22-1, 4-hydroxy-6-[4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid, Schembl14960713, Bcp32136, Ft-0660597, Heparin lithium salt from porcine intestinal mucosa

Molecular Formula

C₁₄H₂₅NO₂₀S₃

Molecular Weight

623.5 g/mol

InChI Key

HXSDFQWQRCUQHF-UHFFFAOYSA-N

1 2D Structure

Heparin Lithium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-hydroxy-6-[4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid

2.1.2 InChI

InChI=1S/C14H25NO20S3/c1-29-9-7(17)10(35-38(26,27)28)14(34-11(9)12(18)19)33-8-4(3-31-37(23,24)25)32-13(30-2)5(6(8)16)15-36(20,21)22/h4-11,13-17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)

2.1.3 InChI Key

HXSDFQWQRCUQHF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1C(C(C(OC1C(=O)O)OC2C(OC(C(C2O)NS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 9045-22-1

2. 4-hydroxy-6-[4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic Acid

3. Schembl14960713

4. Bcp32136

5. Ft-0660597

6. Heparin Lithium Salt From Porcine Intestinal Mucosa

2.3 Create Date

2009-11-19

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₅NO₂₀S₃
Molecular Weight	623.5 g/mol
XLogP3	-5.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	12
Exact Mass	623.01320571 g/mol
Monoisotopic Mass	623.01320571 g/mol
Topological Polar Surface Area	343 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	1120
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