[4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid

C16H19N4O5P — CID 11153144

IUPAC[4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid
SMILESO=P(O)(O)COCCC(CO)n1cnc2c(-c3ccccc3)ncnc21
InChIInChI=1S/C16H19N4O5P/c21-8-13(6-7-25-11-26(22,23)24)20-10-19-15-14(17-9-18-16(15)20)12-4-2-1-3-5-12/h1-5,9-10,13,21H,6-8,11H2,(H2,22,23,24)
InChIKeyQACNUKLVNIYKLO-UHFFFAOYSA-N
MW378.33 g/mol
LogP1.57
Rot. Bonds8

About [4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid

[4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid (PubChem CID 11153144) has the molecular formula C16H19N4O5P and a molecular weight of 378.33 g/mol. Its IUPAC name is [4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid
PubChem CID11153144
Molecular FormulaC16H19N4O5P
Molecular Weight378.33 g/mol
Exact Mass378.11
IUPAC Name[4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid
SMILESO=P(O)(O)COCCC(CO)n1cnc2c(-c3ccccc3)ncnc21
InChIInChI=1S/C16H19N4O5P/c21-8-13(6-7-25-11-26(22,23)24)20-10-19-15-14(17-9-18-16(15)20)12-4-2-1-3-5-12/h1-5,9-10,13,21H,6-8,11H2,(H2,22,23,24)
InChIKeyQACNUKLVNIYKLO-UHFFFAOYSA-N
XLogP1.57
TPSA130.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid?
The IUPAC name of [4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid (CID 11153144) is [4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid.
What is the SMILES notation for [4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid?
The canonical SMILES for [4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid is O=P(O)(O)COCCC(CO)n1cnc2c(-c3ccccc3)ncnc21.
What is the InChIKey of [4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid?
The InChIKey is QACNUKLVNIYKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N4O5P/c21-8-13(6-7-25-11-26(22,23)24)20-10-19-15-14(17-9-18-16(15)20)12-4-2-1-3-5-12/h1-5,9-10,13,21H,6-8,11H2,(H2,22,23,24).
What are the key properties of [4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid?
[4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid has a molecular weight of 378.33 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid is sourced from PubChem (CID 11153144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).