[3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid

C6H17NO7P2 — CID 11011281

IUPAC[3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESCC(CC(O)(P(=O)(O)O)P(=O)(O)O)N(C)C
InChIInChI=1S/C6H17NO7P2/c1-5(7(2)3)4-6(8,15(9,10)11)16(12,13)14/h5,8H,4H2,1-3H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyXKPWGVCGUSLWGJ-UHFFFAOYSA-N
MW277.15 g/mol
LogP-0.67
Rot. Bonds5

About [3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid

[3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 11011281) has the molecular formula C6H17NO7P2 and a molecular weight of 277.15 g/mol. Its IUPAC name is [3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
PubChem CID11011281
Molecular FormulaC6H17NO7P2
Molecular Weight277.15 g/mol
Exact Mass277.05
IUPAC Name[3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESCC(CC(O)(P(=O)(O)O)P(=O)(O)O)N(C)C
InChIInChI=1S/C6H17NO7P2/c1-5(7(2)3)4-6(8,15(9,10)11)16(12,13)14/h5,8H,4H2,1-3H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyXKPWGVCGUSLWGJ-UHFFFAOYSA-N
XLogP-0.67
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
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 [3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 11011281) is [3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid is CC(CC(O)(P(=O)(O)O)P(=O)(O)O)N(C)C.
What is the InChIKey of [3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The InChIKey is XKPWGVCGUSLWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17NO7P2/c1-5(7(2)3)4-6(8,15(9,10)11)16(12,13)14/h5,8H,4H2,1-3H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
[3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 277.15 g/mol, XLogP of -0.67, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 11011281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).