[3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid

C16H19N4O5P — CID 69305849

IUPAC[3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid
SMILESCC(O)C(C)(OCP(=O)(O)O)n1cnc2c(-c3ccccc3)ncnc21
InChIInChI=1S/C16H19N4O5P/c1-11(21)16(2,25-10-26(22,23)24)20-9-19-14-13(17-8-18-15(14)20)12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3,(H2,22,23,24)
InChIKeyFBZDSGGHDYANAJ-UHFFFAOYSA-N
MW378.33 g/mol
LogP1.70
Rot. Bonds6

About [3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid

[3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid (PubChem CID 69305849) has the molecular formula C16H19N4O5P and a molecular weight of 378.33 g/mol. Its IUPAC name is [3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid
PubChem CID69305849
Molecular FormulaC16H19N4O5P
Molecular Weight378.33 g/mol
Exact Mass378.11
IUPAC Name[3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid
SMILESCC(O)C(C)(OCP(=O)(O)O)n1cnc2c(-c3ccccc3)ncnc21
InChIInChI=1S/C16H19N4O5P/c1-11(21)16(2,25-10-26(22,23)24)20-9-19-14-13(17-8-18-15(14)20)12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3,(H2,22,23,24)
InChIKeyFBZDSGGHDYANAJ-UHFFFAOYSA-N
XLogP1.70
TPSA130.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid (CID 69305849) is [3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid is CC(O)C(C)(OCP(=O)(O)O)n1cnc2c(-c3ccccc3)ncnc21.
What is the InChIKey of [3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid?
The InChIKey is FBZDSGGHDYANAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N4O5P/c1-11(21)16(2,25-10-26(22,23)24)20-9-19-14-13(17-8-18-15(14)20)12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3,(H2,22,23,24).
What are the key properties of [3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid?
[3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid has a molecular weight of 378.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 69305849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).