(2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid

C5H15NO7P2Se — CID 174996759

IUPAC(2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid
SMILESC[Se]CCC(N)C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO7P2Se/c1-16-3-2-4(6)5(7,14(8,9)10)15(11,12)13/h4,7H,2-3,6H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyJJRNMWHBVBFQLV-UHFFFAOYSA-N
MW342.08 g/mol
LogP-1.12
Rot. Bonds6

About (2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid

(2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid (PubChem CID 174996759) has the molecular formula C5H15NO7P2Se and a molecular weight of 342.08 g/mol. Its IUPAC name is (2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid.

Molecular Properties

Compound Name(2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid
PubChem CID174996759
Molecular FormulaC5H15NO7P2Se
Molecular Weight342.08 g/mol
Exact Mass342.95
IUPAC Name(2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid
SMILESC[Se]CCC(N)C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO7P2Se/c1-16-3-2-4(6)5(7,14(8,9)10)15(11,12)13/h4,7H,2-3,6H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyJJRNMWHBVBFQLV-UHFFFAOYSA-N
XLogP-1.12
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.08
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid?
The IUPAC name of (2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid (CID 174996759) is (2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid.
What is the SMILES notation for (2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid?
The canonical SMILES for (2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid is C[Se]CCC(N)C(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid?
The InChIKey is JJRNMWHBVBFQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15NO7P2Se/c1-16-3-2-4(6)5(7,14(8,9)10)15(11,12)13/h4,7H,2-3,6H2,1H3,(H2,8,9,10)(H2,11,12,13).
What are the key properties of (2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid?
(2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid has a molecular weight of 342.08 g/mol, XLogP of -1.12, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid is sourced from PubChem (CID 174996759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).