[1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid

C16H19FN5O5P — CID 136641756

IUPAC[1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
SMILESNc1nc2c(ncn2CC(CF)OCP(=O)(O)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H19FN5O5P/c17-6-12(7-22-9-19-13-14(22)20-16(18)21-15(13)23)26-10-28(24,25)27-8-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,24,25)(H3,18,20,21,23)
InChIKeyYKCIFRXDMQOQHP-UHFFFAOYSA-N
MW411.33 g/mol
LogP1.42
Rot. Bonds9

About [1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid

[1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid (PubChem CID 136641756) has the molecular formula C16H19FN5O5P and a molecular weight of 411.33 g/mol. Its IUPAC name is [1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid.

Molecular Properties

Compound Name[1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
PubChem CID136641756
Molecular FormulaC16H19FN5O5P
Molecular Weight411.33 g/mol
Exact Mass411.11
IUPAC Name[1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
SMILESNc1nc2c(ncn2CC(CF)OCP(=O)(O)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H19FN5O5P/c17-6-12(7-22-9-19-13-14(22)20-16(18)21-15(13)23)26-10-28(24,25)27-8-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,24,25)(H3,18,20,21,23)
InChIKeyYKCIFRXDMQOQHP-UHFFFAOYSA-N
XLogP1.42
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
The IUPAC name of [1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid (CID 136641756) is [1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid.
What is the SMILES notation for [1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
The canonical SMILES for [1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid is Nc1nc2c(ncn2CC(CF)OCP(=O)(O)OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of [1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
The InChIKey is YKCIFRXDMQOQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN5O5P/c17-6-12(7-22-9-19-13-14(22)20-16(18)21-15(13)23)26-10-28(24,25)27-8-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,24,25)(H3,18,20,21,23).
What are the key properties of [1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid has a molecular weight of 411.33 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid is sourced from PubChem (CID 136641756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).