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329003-65-8 | Sodium hydrogen(1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl)phosphonate hydrate(2:2:5)
CAS No: 329003-65-8 Catalog No: AG003S5Y MDL No:MFCD01706268
Product Description
Catalog Number:
AG003S5Y
Chemical Name:
Sodium hydrogen(1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl)phosphonate hydrate(2:2:5)
CAS Number:
329003-65-8
Molecular Formula:
C14H30N2Na2O19P4
Molecular Weight:
700.2646
MDL Number:
MFCD01706268
IUPAC Name:
disodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;pentahydrate
InChI:
InChI=1S/2C7H11NO7P2.2Na.5H2O/c2*9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;;;;;;;/h2*1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);;;5*1H2/q;;2*+1;;;;;/p-2
InChI Key:
HYFDYHPNTXOPPO-UHFFFAOYSA-L
SMILES:
OC(P(=O)(O)O)(P(=O)(O)[O-])Cc1cccnc1.OC(P(=O)(O)O)(P(=O)(O)[O-])Cc1cccnc1.[Na+].[Na+].O.O.O.O.O
EC Number:
601-362-8
UNII:
HU2YAQ274O
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
9
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
700.019g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
21
Hydrogen Bond Donor Count:
13
Isotope Atom Count:
0
Molecular Weight:
700.264g/mol
Monoisotopic Mass:
700.019g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
307A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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