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

C16H19FN5O5P — CID 137308344

IUPAC[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
SMILESNc1nc2c(ncn2C[C@@H](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)/t12-/m1/s1
InChIKeyYKCIFRXDMQOQHP-GFCCVEGCSA-N
MW411.33 g/mol
LogP1.42
Rot. Bonds9

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

[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid (PubChem CID 137308344) has the molecular formula C16H19FN5O5P and a molecular weight of 411.33 g/mol. Its IUPAC name is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
PubChem CID137308344
Molecular FormulaC16H19FN5O5P
Molecular Weight411.33 g/mol
Exact Mass411.11
IUPAC Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
SMILESNc1nc2c(ncn2C[C@@H](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)/t12-/m1/s1
InChIKeyYKCIFRXDMQOQHP-GFCCVEGCSA-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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Launch Full Analysis

Related Compounds

[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 136617763
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635836
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid
CID 137083265
[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 135446907
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid
CID 137248151
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
The IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid (CID 137308344) is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid.
What is the SMILES notation for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
The canonical SMILES for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid is Nc1nc2c(ncn2C[C@@H](CF)OCP(=O)(O)OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
The InChIKey is YKCIFRXDMQOQHP-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
[(2S)-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 [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid is sourced from PubChem (CID 137308344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).