CAS 869884-00-4

1 2D Structure

CAS 869884-00-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S)-2,3-dihydroxybutanedioic acid;(1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline

2.1.2 InChI

InChI=1S/C15H15N.C4H6O6/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;5-1(3(7)8)2(6)4(9)10/h1-9,15-16H,10-11H2;1-2,5-6H,(H,7,8)(H,9,10)/t15-;1-,2-/m00/s1

2.1.3 InChI Key

SZEOPQAHUUEDMC-XQIJAYBJSA-N

2.1.4 Canonical SMILES

C1CNC(C2=CC=CC=C21)C3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

C1CN[C@H](C2=CC=CC=C21)C3=CC=CC=C3.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 869884-00-4

2. (2s,3s)-2,3-dihydroxybutanedioic Acid;(1s)-1-phenyl-1,2,3,4-tetrahydroisoquinoline

3. Dtxsid30470212

4. Akos025402094

5. Ac-4738

6. Cs-0008354

7. 884t004

8. A841903

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₁NO₆
Molecular Weight	359.4 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	359.13688739 g/mol
Monoisotopic Mass	359.13688739 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	353
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	2

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