[1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid

C12H21NO9P2 — CID 19816773

IUPAC[1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid
SMILESCN(CCOc1ccccc1O)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H21NO9P2/c1-13(8-9-22-11-5-3-2-4-10(11)14)7-6-12(15,23(16,17)18)24(19,20)21/h2-5,14-15H,6-9H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyTZRQLNHNYFPOGE-UHFFFAOYSA-N
MW385.25 g/mol
LogP0.09
Rot. Bonds9

About [1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid (PubChem CID 19816773) has the molecular formula C12H21NO9P2 and a molecular weight of 385.25 g/mol. Its IUPAC name is [1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid
PubChem CID19816773
Molecular FormulaC12H21NO9P2
Molecular Weight385.25 g/mol
Exact Mass385.07
IUPAC Name[1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid
SMILESCN(CCOc1ccccc1O)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H21NO9P2/c1-13(8-9-22-11-5-3-2-4-10(11)14)7-6-12(15,23(16,17)18)24(19,20)21/h2-5,14-15H,6-9H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyTZRQLNHNYFPOGE-UHFFFAOYSA-N
XLogP0.09
TPSA167.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.25
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid (CID 19816773) is [1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid is CN(CCOc1ccccc1O)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is TZRQLNHNYFPOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO9P2/c1-13(8-9-22-11-5-3-2-4-10(11)14)7-6-12(15,23(16,17)18)24(19,20)21/h2-5,14-15H,6-9H2,1H3,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 385.25 g/mol, XLogP of 0.09, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[2-(2-hydroxyphenoxy)ethyl-methylamino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 19816773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).