[1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid

C8H15N3O7P2 — CID 21284769

IUPAC[1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid
SMILESCC(=O)NC(CCc1cnc[nH]1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H15N3O7P2/c1-6(12)11-8(19(13,14)15,20(16,17)18)3-2-7-4-9-5-10-7/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKeyUNNAKYSEBJLOTH-UHFFFAOYSA-N
MW327.17 g/mol
LogP-0.51
Rot. Bonds6

About [1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid

[1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid (PubChem CID 21284769) has the molecular formula C8H15N3O7P2 and a molecular weight of 327.17 g/mol. Its IUPAC name is [1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid
PubChem CID21284769
Molecular FormulaC8H15N3O7P2
Molecular Weight327.17 g/mol
Exact Mass327.04
IUPAC Name[1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid
SMILESCC(=O)NC(CCc1cnc[nH]1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H15N3O7P2/c1-6(12)11-8(19(13,14)15,20(16,17)18)3-2-7-4-9-5-10-7/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKeyUNNAKYSEBJLOTH-UHFFFAOYSA-N
XLogP-0.51
TPSA172.84 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.17
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid (CID 21284769) is [1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid is CC(=O)NC(CCc1cnc[nH]1)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid?
The InChIKey is UNNAKYSEBJLOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O7P2/c1-6(12)11-8(19(13,14)15,20(16,17)18)3-2-7-4-9-5-10-7/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)(H2,13,14,15)(H2,16,17,18).
What are the key properties of [1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid?
[1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid has a molecular weight of 327.17 g/mol, XLogP of -0.51, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 21284769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).