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165800-07-7 | Phosphonic acid, P,P'-[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-, sodium salt, hydrate (1:2:4)
CAS No: 165800-07-7 Catalog No: AG001WDE MDL No:
Product Description
Catalog Number:
AG001WDE
Chemical Name:
Phosphonic acid, P,P'-[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-, sodium salt, hydrate (1:2:4)
CAS Number:
165800-07-7
Molecular Formula:
C5H16N2Na2O11P2
Molecular Weight:
388.1144
IUPAC Name:
disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate
InChI:
InChI=1S/C5H10N2O7P2.2Na.4H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;;;;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;4*1H2/q;2*+1;;;;/p-2
InChI Key:
IEJZOPBVBXAOBH-UHFFFAOYSA-L
SMILES:
OC(P(=O)(O)O)(P(=O)([O-])[O-])Cn1ccnc1.O.O.O.O.[Na+].[Na+]
Properties
Complexity:
339
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
7
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.002g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
388.113g/mol
Monoisotopic Mass:
388.002g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
163A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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