1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C20H21N5O6.2Na.7H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;;;;;;;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;7*1H2/t13-;;;;;;;;;/m0........./s1

2.1.2 InChI Key

PXQGZQUWLRLNRX-MYXYZBIASA-N

2.1.3 Canonical SMILES

C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)O)C(=O)O.O.O.O.O.O.O.O.[Na].[Na]

2.1.4 Isomeric SMILES

C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.O.O.O.O.O.O.O.[Na].[Na]

2.2 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₅N₅Na₂O₁₃
Molecular Weight	599.5 g/mol
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Exact Mass	599.20267475 g/mol
Monoisotopic Mass	599.20267475 g/mol
Topological Polar Surface Area	194 A^2
Heavy Atom Count	40
Formal Charge	0
Complexity	748
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	10

CID 9873495

CID 9873495

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