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

C13H14N5O5P — CID 135778776

IUPAC[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(OCP(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C13H14N5O5P/c14-13-16-11-10(12(19)17-13)15-6-18(11)5-8-2-1-3-9(4-8)23-7-24(20,21)22/h1-4,6H,5,7H2,(H2,20,21,22)(H3,14,16,17,19)
InChIKeyWXZSLCNKZFORPD-UHFFFAOYSA-N
MW351.26 g/mol
LogP0.26
Rot. Bonds5

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

[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid (PubChem CID 135778776) has the molecular formula C13H14N5O5P and a molecular weight of 351.26 g/mol. Its IUPAC name is [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid
PubChem CID135778776
Molecular FormulaC13H14N5O5P
Molecular Weight351.26 g/mol
Exact Mass351.07
IUPAC Name[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(OCP(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C13H14N5O5P/c14-13-16-11-10(12(19)17-13)15-6-18(11)5-8-2-1-3-9(4-8)23-7-24(20,21)22/h1-4,6H,5,7H2,(H2,20,21,22)(H3,14,16,17,19)
InChIKeyWXZSLCNKZFORPD-UHFFFAOYSA-N
XLogP0.26
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid?
The IUPAC name of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid (CID 135778776) is [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid.
What is the SMILES notation for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid?
The canonical SMILES for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid is Nc1nc2c(ncn2Cc2cccc(OCP(=O)(O)O)c2)c(=O)[nH]1.
What is the InChIKey of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid?
The InChIKey is WXZSLCNKZFORPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N5O5P/c14-13-16-11-10(12(19)17-13)15-6-18(11)5-8-2-1-3-9(4-8)23-7-24(20,21)22/h1-4,6H,5,7H2,(H2,20,21,22)(H3,14,16,17,19).
What are the key properties of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid?
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid has a molecular weight of 351.26 g/mol, XLogP of 0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methylphosphonic acid is sourced from PubChem (CID 135778776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).