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

C9H13FN5O5P — CID 135542259

IUPAC[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2C[C@@H](CF)OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H13FN5O5P/c10-1-5(20-4-21(17,18)19)2-15-3-12-6-7(15)13-9(11)14-8(6)16/h3,5H,1-2,4H2,(H2,17,18,19)(H3,11,13,14,16)/t5-/m1/s1
InChIKeyKZUGHQWNFSZLLP-RXMQYKEDSA-N
MW321.21 g/mol
LogP-0.81
Rot. Bonds6

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

[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid (PubChem CID 135542259) has the molecular formula C9H13FN5O5P and a molecular weight of 321.21 g/mol. Its IUPAC name is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
PubChem CID135542259
Molecular FormulaC9H13FN5O5P
Molecular Weight321.21 g/mol
Exact Mass321.06
IUPAC Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2C[C@@H](CF)OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H13FN5O5P/c10-1-5(20-4-21(17,18)19)2-15-3-12-6-7(15)13-9(11)14-8(6)16/h3,5H,1-2,4H2,(H2,17,18,19)(H3,11,13,14,16)/t5-/m1/s1
InChIKeyKZUGHQWNFSZLLP-RXMQYKEDSA-N
XLogP-0.81
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 135446907
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
CID 137308344
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635836
[(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
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 136617763
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
CID 176583496

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid (CID 135542259) is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid is Nc1nc2c(ncn2C[C@@H](CF)OCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
The InChIKey is KZUGHQWNFSZLLP-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H13FN5O5P/c10-1-5(20-4-21(17,18)19)2-15-3-12-6-7(15)13-9(11)14-8(6)16/h3,5H,1-2,4H2,(H2,17,18,19)(H3,11,13,14,16)/t5-/m1/s1.
What are the key properties of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid?
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid has a molecular weight of 321.21 g/mol, XLogP of -0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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]oxymethylphosphonic acid is sourced from PubChem (CID 135542259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).