[1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid

C15H27NO8P2 — CID 10938511

IUPAC[1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCCCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C15H27NO8P2/c1-2-10-16(11-6-13-24-14-7-4-3-5-8-14)12-9-15(17,25(18,19)20)26(21,22)23/h3-5,7-8,17H,2,6,9-13H2,1H3,(H2,18,19,20)(H2,21,22,23)
InChIKeyFUNWIKRSYZJMJY-UHFFFAOYSA-N
MW411.33 g/mol
LogP1.56
Rot. Bonds12

About [1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 10938511) has the molecular formula C15H27NO8P2 and a molecular weight of 411.33 g/mol. Its IUPAC name is [1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid
PubChem CID10938511
Molecular FormulaC15H27NO8P2
Molecular Weight411.33 g/mol
Exact Mass411.12
IUPAC Name[1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCCCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C15H27NO8P2/c1-2-10-16(11-6-13-24-14-7-4-3-5-8-14)12-9-15(17,25(18,19)20)26(21,22)23/h3-5,7-8,17H,2,6,9-13H2,1H3,(H2,18,19,20)(H2,21,22,23)
InChIKeyFUNWIKRSYZJMJY-UHFFFAOYSA-N
XLogP1.56
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 [1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid (CID 10938511) is [1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid is CCCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is FUNWIKRSYZJMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO8P2/c1-2-10-16(11-6-13-24-14-7-4-3-5-8-14)12-9-15(17,25(18,19)20)26(21,22)23/h3-5,7-8,17H,2,6,9-13H2,1H3,(H2,18,19,20)(H2,21,22,23).
What are the key properties of [1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 411.33 g/mol, XLogP of 1.56, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 10938511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).