3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid

C15H18N5O5P — CID 135467788

IUPAC3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2OCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C15H18N5O5P/c16-15-18-13-12(14(21)19-15)17-9-20(13)8-10-4-1-2-5-11(10)25-6-3-7-26(22,23)24/h1-2,4-5,9H,3,6-8H2,(H2,22,23,24)(H3,16,18,19,21)
InChIKeyOJNSVMIPSNMEFV-UHFFFAOYSA-N
MW379.31 g/mol
LogP0.70
Rot. Bonds7

About 3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid

3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid (PubChem CID 135467788) has the molecular formula C15H18N5O5P and a molecular weight of 379.31 g/mol. Its IUPAC name is 3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid.

Molecular Properties

Compound Name3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid
PubChem CID135467788
Molecular FormulaC15H18N5O5P
Molecular Weight379.31 g/mol
Exact Mass379.10
IUPAC Name3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid
SMILESNc1nc2c(ncn2Cc2ccccc2OCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C15H18N5O5P/c16-15-18-13-12(14(21)19-15)17-9-20(13)8-10-4-1-2-5-11(10)25-6-3-7-26(22,23)24/h1-2,4-5,9H,3,6-8H2,(H2,22,23,24)(H3,16,18,19,21)
InChIKeyOJNSVMIPSNMEFV-UHFFFAOYSA-N
XLogP0.70
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 50.70
H-Bond Donors ≤ 54
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

2-(2-Propoxyphenyl)-6-purinone
CID 135529458
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
(4-{7-[2-(4-Chlorophenoxy)ethyl]-2-(Methylamino)-6-Oxo-6,7-Dihydro-1h-Purin-8-Yl}phenyl)phosphonic Acid
CID 135566702
[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenoxymethyl]-phosphonic acid
CID 135678238
[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzyloxymethyl]-phosphonic acid
CID 135678240
{2-[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzyloxy]-ethyl}-phosphonic acid
CID 135678242
2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one
CID 135757341
[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzyloxymethyl]-phosphonic acid
CID 135778774
[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenoxymethyl]-phosphonic acid
CID 135778776
2-{4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl}-1,9-dihydro-6H-purin-6-one
CID 135874482
8-(2-ethoxyphenyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 662120
8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 980714

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid?
The IUPAC name of 3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid (CID 135467788) is 3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid.
What is the SMILES notation for 3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid?
The canonical SMILES for 3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid is Nc1nc2c(ncn2Cc2ccccc2OCCCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid?
The InChIKey is OJNSVMIPSNMEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N5O5P/c16-15-18-13-12(14(21)19-15)17-9-20(13)8-10-4-1-2-5-11(10)25-6-3-7-26(22,23)24/h1-2,4-5,9H,3,6-8H2,(H2,22,23,24)(H3,16,18,19,21).
What are the key properties of 3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid?
3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid has a molecular weight of 379.31 g/mol, XLogP of 0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]propylphosphonic acid is sourced from PubChem (CID 135467788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).