[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid

C10H16N5O6P — CID 57180182

IUPAC[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
SMILESNc1ncnc2c1ncn2OC(O)CCCOCP(=O)(O)O
InChIInChI=1S/C10H16N5O6P/c11-9-8-10(13-4-12-9)15(5-14-8)21-7(16)2-1-3-20-6-22(17,18)19/h4-5,7,16H,1-3,6H2,(H2,11,12,13)(H2,17,18,19)
InChIKeyIGPZNCXJHQOICZ-UHFFFAOYSA-N
MW333.24 g/mol
LogP-0.91
Rot. Bonds8

About [4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid

[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid (PubChem CID 57180182) has the molecular formula C10H16N5O6P and a molecular weight of 333.24 g/mol. Its IUPAC name is [4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
PubChem CID57180182
Molecular FormulaC10H16N5O6P
Molecular Weight333.24 g/mol
Exact Mass333.08
IUPAC Name[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
SMILESNc1ncnc2c1ncn2OC(O)CCCOCP(=O)(O)O
InChIInChI=1S/C10H16N5O6P/c11-9-8-10(13-4-12-9)15(5-14-8)21-7(16)2-1-3-20-6-22(17,18)19/h4-5,7,16H,1-3,6H2,(H2,11,12,13)(H2,17,18,19)
InChIKeyIGPZNCXJHQOICZ-UHFFFAOYSA-N
XLogP-0.91
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
CID 19993507
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid
CID 3009295
2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid
CID 52914444
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid
CID 161448671
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
CID 6474323
9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine
CID 19993546

Frequently Asked Questions

What is the IUPAC name of [4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid?
The IUPAC name of [4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid (CID 57180182) is [4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid.
What is the SMILES notation for [4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid?
The canonical SMILES for [4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid is Nc1ncnc2c1ncn2OC(O)CCCOCP(=O)(O)O.
What is the InChIKey of [4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid?
The InChIKey is IGPZNCXJHQOICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O6P/c11-9-8-10(13-4-12-9)15(5-14-8)21-7(16)2-1-3-20-6-22(17,18)19/h4-5,7,16H,1-3,6H2,(H2,11,12,13)(H2,17,18,19).
What are the key properties of [4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid?
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid has a molecular weight of 333.24 g/mol, XLogP of -0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid is sourced from PubChem (CID 57180182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).