[1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid

C9H15FN5O5P — CID 135584206

IUPAC[1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
SMILESNc1nc2c(c(=O)[nH]1)NCN2CC(CF)OCP(=O)(O)O
InChIInChI=1S/C9H15FN5O5P/c10-1-5(20-4-21(17,18)19)2-15-3-12-6-7(15)13-9(11)14-8(6)16/h5,12H,1-4H2,(H2,17,18,19)(H3,11,13,14,16)
InChIKeyAICLCLQIJAKRBW-UHFFFAOYSA-N
MW323.22 g/mol
LogP-0.97
Rot. Bonds6

About [1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid

[1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid (PubChem CID 135584206) has the molecular formula C9H15FN5O5P and a molecular weight of 323.22 g/mol. Its IUPAC name is [1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
PubChem CID135584206
Molecular FormulaC9H15FN5O5P
Molecular Weight323.22 g/mol
Exact Mass323.08
IUPAC Name[1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
SMILESNc1nc2c(c(=O)[nH]1)NCN2CC(CF)OCP(=O)(O)O
InChIInChI=1S/C9H15FN5O5P/c10-1-5(20-4-21(17,18)19)2-15-3-12-6-7(15)13-9(11)14-8(6)16/h5,12H,1-4H2,(H2,17,18,19)(H3,11,13,14,16)
InChIKeyAICLCLQIJAKRBW-UHFFFAOYSA-N
XLogP-0.97
TPSA153.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic 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 [1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid (CID 135584206) is [1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid is Nc1nc2c(c(=O)[nH]1)NCN2CC(CF)OCP(=O)(O)O.
What is the InChIKey of [1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The InChIKey is AICLCLQIJAKRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN5O5P/c10-1-5(20-4-21(17,18)19)2-15-3-12-6-7(15)13-9(11)14-8(6)16/h5,12H,1-4H2,(H2,17,18,19)(H3,11,13,14,16).
What are the key properties of [1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
[1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid has a molecular weight of 323.22 g/mol, XLogP of -0.97, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135584206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).