[1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid

C8H17N3O7P2 — CID 19766336

IUPAC[1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid
SMILESCC(COCC(N)(P(=O)(O)O)P(=O)(O)O)n1ccnc1
InChIInChI=1S/C8H17N3O7P2/c1-7(11-3-2-10-6-11)4-18-5-8(9,19(12,13)14)20(15,16)17/h2-3,6-7H,4-5,9H2,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyIHHWUDQAVSYYBU-UHFFFAOYSA-N
MW329.19 g/mol
LogP-0.57
Rot. Bonds7

About [1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid

[1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid (PubChem CID 19766336) has the molecular formula C8H17N3O7P2 and a molecular weight of 329.19 g/mol. Its IUPAC name is [1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid
PubChem CID19766336
Molecular FormulaC8H17N3O7P2
Molecular Weight329.19 g/mol
Exact Mass329.05
IUPAC Name[1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid
SMILESCC(COCC(N)(P(=O)(O)O)P(=O)(O)O)n1ccnc1
InChIInChI=1S/C8H17N3O7P2/c1-7(11-3-2-10-6-11)4-18-5-8(9,19(12,13)14)20(15,16)17/h2-3,6-7H,4-5,9H2,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyIHHWUDQAVSYYBU-UHFFFAOYSA-N
XLogP-0.57
TPSA168.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid (CID 19766336) is [1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid is CC(COCC(N)(P(=O)(O)O)P(=O)(O)O)n1ccnc1.
What is the InChIKey of [1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid?
The InChIKey is IHHWUDQAVSYYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O7P2/c1-7(11-3-2-10-6-11)4-18-5-8(9,19(12,13)14)20(15,16)17/h2-3,6-7H,4-5,9H2,1H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid?
[1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid has a molecular weight of 329.19 g/mol, XLogP of -0.57, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 19766336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).