[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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Related Compounds

[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid
CID 11371805
[3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid
CID 69305708
[3-hydroxy-2-(6-phenylpurin-9-yl)butan-2-yl]oxymethylphosphonic acid
CID 69305849
[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid
CID 87775815
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
9-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-N-methylpurin-6-amine;9-[1-[di(propan-2-yloxy)phosphorylmethoxy]hexan-3-yl]-N-methylpurin-6-amine;3-[6-(methylamino)purin-9-yl]hexan-1-ol;3-[6-(methylamino)purin-9-yl]hexoxymethylphosphonic acid;3-[6-(methylamino)purin-9-yl]hexoxymethyl-propan-2-yloxyphosphinic acid
CID 161312003
disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol
CID 164613694
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
CID 19993507
[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
CID 164613286
[5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol
CID 177428037
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182

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).