[1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid

C11H20N2O7P2 — CID 18542139

IUPAC[1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCNCCCc1ccccn1)P(=O)(O)O
InChIInChI=1S/C11H20N2O7P2/c14-11(21(15,16)17,22(18,19)20)6-9-12-7-3-5-10-4-1-2-8-13-10/h1-2,4,8,12,14H,3,5-7,9H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyOTFOAOUZONDKBR-UHFFFAOYSA-N
MW354.24 g/mol
LogP-0.00
Rot. Bonds9

About [1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid

[1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid (PubChem CID 18542139) has the molecular formula C11H20N2O7P2 and a molecular weight of 354.24 g/mol. Its IUPAC name is [1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid
PubChem CID18542139
Molecular FormulaC11H20N2O7P2
Molecular Weight354.24 g/mol
Exact Mass354.07
IUPAC Name[1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCNCCCc1ccccn1)P(=O)(O)O
InChIInChI=1S/C11H20N2O7P2/c14-11(21(15,16)17,22(18,19)20)6-9-12-7-3-5-10-4-1-2-8-13-10/h1-2,4,8,12,14H,3,5-7,9H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyOTFOAOUZONDKBR-UHFFFAOYSA-N
XLogP-0.00
TPSA160.21 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 5-0.00
H-Bond Donors ≤ 56
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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Related Compounds

[1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid
CID 19776440
N-ethyl-3-pyridin-2-ylpropan-1-amine
CID 59134802
[1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid
CID 57022628
N-(3-pyridin-2-ylpropyl)pyridine-2-carboxamide
CID 110660927
2-[3-(2-pyridin-2-ylethylamino)propoxy]propan-2-ol
CID 134462825
4-pyridin-2-yl-N-(pyridin-2-ylmethyl)butan-1-amine
CID 158855450
3-methyl-1-N-(2-pyridin-2-ylethyl)butane-1,3-diamine
CID 115200835
2-methyl-N-(3-pyridin-2-ylpropyl)propan-2-amine
CID 62549888
4-pyridin-2-yl-N-(3-pyridin-2-ylpropyl)butanamide
CID 166230056
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
(E)-3-(4-fluorophenyl)-N-[3-(3-pyridin-2-ylpropylamino)propyl]prop-2-enamide
CID 139762542
2-pyridin-2-yl-N-[2-[2-(2-pyridin-2-ylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 101109360

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid?
The IUPAC name of [1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid (CID 18542139) is [1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid is O=P(O)(O)C(O)(CCNCCCc1ccccn1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid?
The InChIKey is OTFOAOUZONDKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O7P2/c14-11(21(15,16)17,22(18,19)20)6-9-12-7-3-5-10-4-1-2-8-13-10/h1-2,4,8,12,14H,3,5-7,9H2,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid?
[1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid has a molecular weight of 354.24 g/mol, XLogP of -0.00, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid is sourced from PubChem (CID 18542139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).