[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid

C16H20N5O4P — CID 46185962

IUPAC[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
SMILESNc1ncnc2c1ncn2CCCCOc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C16H20N5O4P/c17-15-14-16(19-10-18-15)21(11-20-14)7-1-2-8-25-13-5-3-12(4-6-13)9-26(22,23)24/h3-6,10-11H,1-2,7-9H2,(H2,17,18,19)(H2,22,23,24)
InChIKeyWHHGMYUGTIXNIJ-UHFFFAOYSA-N
MW377.34 g/mol
LogP1.95
Rot. Bonds8

About [4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid

[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid (PubChem CID 46185962) has the molecular formula C16H20N5O4P and a molecular weight of 377.34 g/mol. Its IUPAC name is [4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
PubChem CID46185962
Molecular FormulaC16H20N5O4P
Molecular Weight377.34 g/mol
Exact Mass377.13
IUPAC Name[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
SMILESNc1ncnc2c1ncn2CCCCOc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C16H20N5O4P/c17-15-14-16(19-10-18-15)21(11-20-14)7-1-2-8-25-13-5-3-12(4-6-13)9-26(22,23)24/h3-6,10-11H,1-2,7-9H2,(H2,17,18,19)(H2,22,23,24)
InChIKeyWHHGMYUGTIXNIJ-UHFFFAOYSA-N
XLogP1.95
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 51.95
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

9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine
CID 102026182
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
[4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate
CID 102383764
9-[2-(4-ethoxyphenoxy)ethyl]purin-6-amine;hydrochloride
CID 126459868
1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone
CID 46183235
11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate
CID 101017253
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
CID 46186476
9-(10-bromodecyl)purin-6-amine
CID 10831944
9-nonylpurin-6-amine
CID 3816519

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid?
The IUPAC name of [4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid (CID 46185962) is [4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid is Nc1ncnc2c1ncn2CCCCOc1ccc(CP(=O)(O)O)cc1.
What is the InChIKey of [4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid?
The InChIKey is WHHGMYUGTIXNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N5O4P/c17-15-14-16(19-10-18-15)21(11-20-14)7-1-2-8-25-13-5-3-12(4-6-13)9-26(22,23)24/h3-6,10-11H,1-2,7-9H2,(H2,17,18,19)(H2,22,23,24).
What are the key properties of [4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid?
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid has a molecular weight of 377.34 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid is sourced from PubChem (CID 46185962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).