1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate

2.1.2 InChI

InChI=1S/C4H13NO7P2.H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);1H2

2.1.3 InChI Key

AQAZLLYAEFBJMU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN.O

2.2 Other Identifiers

2.2.1 UNII

78TJA4E8I9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 78tja4e8i9

2. 138624-11-0

3. Phosphonic Acid, (4-amino-1-hydroxybutylidene)bis-, Monohydrate

4. Phosphonic Acid, P,p'-(4-amino-1-hydroxybutylidene)bis-, Hydrate (1:1)

5. Unii-78tja4e8i9

6. Schembl167772

7. Dtxsid00160734

8. Q27266693

2.4 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₄H₁₅NO₈P₂
Molecular Weight	267.11 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	267.02729043 g/mol
Monoisotopic Mass	267.02729043 g/mol
Topological Polar Surface Area	162 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	257
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Alendronic Acid Monohydrate

Alendronic Acid Monohydrate

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