(3-amino-3-methyl-1-phosphonobutyl)phosphonic acid

C5H15NO6P2 — CID 18756993

IUPAC(3-amino-3-methyl-1-phosphonobutyl)phosphonic acid
SMILESCC(C)(N)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO6P2/c1-5(2,6)3-4(13(7,8)9)14(10,11)12/h4H,3,6H2,1-2H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyHOIVFGUNEZUMMO-UHFFFAOYSA-N
MW247.12 g/mol
LogP-0.20
Rot. Bonds4

About (3-amino-3-methyl-1-phosphonobutyl)phosphonic acid

(3-amino-3-methyl-1-phosphonobutyl)phosphonic acid (PubChem CID 18756993) has the molecular formula C5H15NO6P2 and a molecular weight of 247.12 g/mol. Its IUPAC name is (3-amino-3-methyl-1-phosphonobutyl)phosphonic acid.

Molecular Properties

Compound Name(3-amino-3-methyl-1-phosphonobutyl)phosphonic acid
PubChem CID18756993
Molecular FormulaC5H15NO6P2
Molecular Weight247.12 g/mol
Exact Mass247.04
IUPAC Name(3-amino-3-methyl-1-phosphonobutyl)phosphonic acid
SMILESCC(C)(N)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO6P2/c1-5(2,6)3-4(13(7,8)9)14(10,11)12/h4H,3,6H2,1-2H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyHOIVFGUNEZUMMO-UHFFFAOYSA-N
XLogP-0.20
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-3-methyl-1-phosphonobutyl)phosphonic acid?
The IUPAC name of (3-amino-3-methyl-1-phosphonobutyl)phosphonic acid (CID 18756993) is (3-amino-3-methyl-1-phosphonobutyl)phosphonic acid.
What is the SMILES notation for (3-amino-3-methyl-1-phosphonobutyl)phosphonic acid?
The canonical SMILES for (3-amino-3-methyl-1-phosphonobutyl)phosphonic acid is CC(C)(N)CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-amino-3-methyl-1-phosphonobutyl)phosphonic acid?
The InChIKey is HOIVFGUNEZUMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15NO6P2/c1-5(2,6)3-4(13(7,8)9)14(10,11)12/h4H,3,6H2,1-2H3,(H2,7,8,9)(H2,10,11,12).
What are the key properties of (3-amino-3-methyl-1-phosphonobutyl)phosphonic acid?
(3-amino-3-methyl-1-phosphonobutyl)phosphonic acid has a molecular weight of 247.12 g/mol, XLogP of -0.20, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-methyl-1-phosphonobutyl)phosphonic acid is sourced from PubChem (CID 18756993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).