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

Technical details about CID 9873495, learn more about the structure, uses, toxicity, action, side effects and more

CID 9873495

CID 9873495

ACCESS ALL DATA

Browse all information

CHEMISTRY

Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

1 API Suppliers

1 Listed Suppliers

Filters