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2D Structure
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

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 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