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Chemistry

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Also known as: 78tja4e8i9, 138624-11-0, Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-, monohydrate, Phosphonic acid, p,p'-(4-amino-1-hydroxybutylidene)bis-, hydrate (1:1), Unii-78tja4e8i9, Schembl167772
Molecular Formula
C4H15NO8P2
Molecular Weight
267.11  g/mol
InChI Key
AQAZLLYAEFBJMU-UHFFFAOYSA-N
FDA UNII
78TJA4E8I9

Alendronic Acid Monohydrate
1 2D Structure

Alendronic Acid Monohydrate

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 Weight 267.11 g/mol
Molecular Formula C4H15NO8P2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass267.02729043 g/mol
Monoisotopic Mass267.02729043 g/mol
Topological Polar Surface Area162 Ų
Heavy Atom Count15
Formal Charge0
Complexity257
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

API Reference Price

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03-Aug-2021
01-Jun-2022
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