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

C4H15NO8P2 — CID 15585620

IUPAC(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate
SMILESNCCCC(O)(P(=O)(O)O)P(=O)(O)O.O
InChIInChI=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
InChIKeyAQAZLLYAEFBJMU-UHFFFAOYSA-N
MW267.11 g/mol
LogP-2.10
Rot. Bonds5

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

(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate (PubChem CID 15585620) has the molecular formula C4H15NO8P2 and a molecular weight of 267.11 g/mol. Its IUPAC name is (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate.

Molecular Properties

Compound Name(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate
PubChem CID15585620
Molecular FormulaC4H15NO8P2
Molecular Weight267.11 g/mol
Exact Mass267.03
IUPAC Name(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate
SMILESNCCCC(O)(P(=O)(O)O)P(=O)(O)O.O
InChIInChI=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
InChIKeyAQAZLLYAEFBJMU-UHFFFAOYSA-N
XLogP-2.10
TPSA192.81 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.11
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate?
The IUPAC name of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate (CID 15585620) is (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate.
What is the SMILES notation for (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate?
The canonical SMILES for (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate is NCCCC(O)(P(=O)(O)O)P(=O)(O)O.O.
What is the InChIKey of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate?
The InChIKey is AQAZLLYAEFBJMU-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate?
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate has a molecular weight of 267.11 g/mol, XLogP of -2.10, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate is sourced from PubChem (CID 15585620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).