[3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid

C9H21NO7P2 — CID 11823256

IUPAC[3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCN1CCCCCC1)P(=O)(O)O
InChIInChI=1S/C9H21NO7P2/c11-9(18(12,13)14,19(15,16)17)5-8-10-6-3-1-2-4-7-10/h11H,1-8H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyXPYMEVQMPWCDPH-UHFFFAOYSA-N
MW317.22 g/mol
LogP0.25
Rot. Bonds5

About [3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 11823256) has the molecular formula C9H21NO7P2 and a molecular weight of 317.22 g/mol. Its IUPAC name is [3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID11823256
Molecular FormulaC9H21NO7P2
Molecular Weight317.22 g/mol
Exact Mass317.08
IUPAC Name[3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCN1CCCCCC1)P(=O)(O)O
InChIInChI=1S/C9H21NO7P2/c11-9(18(12,13)14,19(15,16)17)5-8-10-6-3-1-2-4-7-10/h11H,1-8H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyXPYMEVQMPWCDPH-UHFFFAOYSA-N
XLogP0.25
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 50.25
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-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 11823256) is [3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid is O=P(O)(O)C(O)(CCN1CCCCCC1)P(=O)(O)O.
What is the InChIKey of [3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is XPYMEVQMPWCDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO7P2/c11-9(18(12,13)14,19(15,16)17)5-8-10-6-3-1-2-4-7-10/h11H,1-8H2,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 317.22 g/mol, XLogP of 0.25, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 11823256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).