[2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid

C17H31NO7P2 — CID 25023890

IUPAC[2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCOc1cncc(CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-10-25-16-11-15(13-18-14-16)12-17(26(19,20)21)27(22,23)24/h11,13-14,17H,2-10,12H2,1H3,(H2,19,20,21)(H2,22,23,24)
InChIKeyCXNUSEYMNGPVLV-UHFFFAOYSA-N
MW423.38 g/mol
LogP3.83
Rot. Bonds14

About [2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid

[2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid (PubChem CID 25023890) has the molecular formula C17H31NO7P2 and a molecular weight of 423.38 g/mol. Its IUPAC name is [2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid
PubChem CID25023890
Molecular FormulaC17H31NO7P2
Molecular Weight423.38 g/mol
Exact Mass423.16
IUPAC Name[2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCOc1cncc(CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-10-25-16-11-15(13-18-14-16)12-17(26(19,20)21)27(22,23)24/h11,13-14,17H,2-10,12H2,1H3,(H2,19,20,21)(H2,22,23,24)
InChIKeyCXNUSEYMNGPVLV-UHFFFAOYSA-N
XLogP3.83
TPSA137.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid (CID 25023890) is [2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid is CCCCCCCCCCOc1cncc(CC(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is CXNUSEYMNGPVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-10-25-16-11-15(13-18-14-16)12-17(26(19,20)21)27(22,23)24/h11,13-14,17H,2-10,12H2,1H3,(H2,19,20,21)(H2,22,23,24).
What are the key properties of [2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid?
[2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 423.38 g/mol, XLogP of 3.83, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-decoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 25023890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).