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CHEMISTRY
Discover Molecule Insights

FINISHED DOSAGE FORMULATIONS

1 FDF Dossiers, 1 Europe

1 FDF Dossiers
1 Europe

Synopsis

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Chemistry

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Also known as: 1221ol1q9f, 93923-89-8, Tri-l-arginine citrate, Unii-1221ol1q9f, Einecs 300-179-8, Dtxsid60239899

Molecular Formula

C₂₄H₅₀N₁₂O₁₃

Molecular Weight

714.7 g/mol

InChI Key

IHOWSFVYYZTGSY-FOIRCHMTSA-N

FDA UNII

1221OL1Q9F

1 2D Structure

Arginine Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

2.1.2 InChI

InChI=1S/3C6H14N4O2.C6H8O7/c3*7-4(5(11)12)2-1-3-10-6(8)9;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*4H,1-3,7H2,(H,11,12)(H4,8,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t3*4-;/m000./s1

2.1.3 InChI Key

IHOWSFVYYZTGSY-FOIRCHMTSA-N

2.1.4 Canonical SMILES

C(CC(C(=O)O)N)CN=C(N)N.C(CC(C(=O)O)N)CN=C(N)N.C(CC(C(=O)O)N)CN=C(N)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

C(C[C@@H](C(=O)O)N)CN=C(N)N.C(C[C@@H](C(=O)O)N)CN=C(N)N.C(C[C@@H](C(=O)O)N)CN=C(N)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

1221OL1Q9F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1221ol1q9f

2. 93923-89-8

3. Tri-l-arginine Citrate

4. Unii-1221ol1q9f

5. Einecs 300-179-8

6. Dtxsid60239899

7. Arginine Citrate [who-dd]

8. Q27251357

9. L-arginine, 2-hydroxy-1,2,3-propanetricarboxylate (3:1)

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₅₀N₁₂O₁₃
Molecular Weight	714.7 g/mol
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	20
Exact Mass	714.36202970 g/mol
Monoisotopic Mass	714.36202970 g/mol
Topological Polar Surface Area	515 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	404
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4