9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine

C21H30N5O4P — CID 46186476

IUPAC9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
SMILESCCOP(=O)(Cc1ccccc1OCCCCCn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C21H30N5O4P/c1-3-29-31(27,30-4-2)14-17-10-6-7-11-18(17)28-13-9-5-8-12-26-16-25-19-20(22)23-15-24-21(19)26/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyOYBLVFOWXDQVPJ-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.42
Rot. Bonds13

About 9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine

9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine (PubChem CID 46186476) has the molecular formula C21H30N5O4P and a molecular weight of 447.48 g/mol. Its IUPAC name is 9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine.

Molecular Properties

Compound Name9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
PubChem CID46186476
Molecular FormulaC21H30N5O4P
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC Name9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
SMILESCCOP(=O)(Cc1ccccc1OCCCCCn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C21H30N5O4P/c1-3-29-31(27,30-4-2)14-17-10-6-7-11-18(17)28-13-9-5-8-12-26-16-25-19-20(22)23-15-24-21(19)26/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyOYBLVFOWXDQVPJ-UHFFFAOYSA-N
XLogP4.42
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone
CID 46183235
9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine
CID 10088910
9-nonylpurin-6-amine
CID 3816519
1-(diethoxyphosphorylmethyl)-2-(2-methoxyethoxy)benzene
CID 87175437
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
CID 70674498
[[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 46184193
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid)
CID 70674611
9-(10-bromodecyl)purin-6-amine
CID 10831944

Frequently Asked Questions

What is the IUPAC name of 9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine?
The IUPAC name of 9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine (CID 46186476) is 9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine.
What is the SMILES notation for 9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine?
The canonical SMILES for 9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine is CCOP(=O)(Cc1ccccc1OCCCCCn1cnc2c(N)ncnc21)OCC.
What is the InChIKey of 9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine?
The InChIKey is OYBLVFOWXDQVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N5O4P/c1-3-29-31(27,30-4-2)14-17-10-6-7-11-18(17)28-13-9-5-8-12-26-16-25-19-20(22)23-15-24-21(19)26/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine?
9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine has a molecular weight of 447.48 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine is sourced from PubChem (CID 46186476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).