1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-hydroxy-4-oxo-3-[(2-phosphonoacetyl)amino]butanoate

2.1.2 InChI

InChI=1S/C6H10NO8P.Na/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10;/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15);/q;+1/p-1

2.1.3 InChI Key

NTPHVSVNFQQSAL-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C(C(C(=O)O)NC(=O)CP(=O)(O)O)C(=O)[O-].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl2028396

2.3 Create Date

2013-02-04

3 Chemical and Physical Properties

Molecular Formula	C₆H₉NNaO₈P
Molecular Weight	277.10 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	276.99634753 g/mol
Monoisotopic Mass	276.99634753 g/mol
Topological Polar Surface Area	164 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	352
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Sparfosate Sodium