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

C9H14N5O5P — CID 135443741

IUPAC[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
SMILESC[C@@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C9H14N5O5P/c1-5(19-4-20(16,17)18)2-14-3-11-6-7(14)12-9(10)13-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H3,10,12,13,15)/t5-/m0/s1
InChIKeyLDQMGQXMJIFSNJ-YFKPBYRVSA-N
MW303.22 g/mol
LogP-0.76
Rot. Bonds5

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

[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid (PubChem CID 135443741) has the molecular formula C9H14N5O5P and a molecular weight of 303.22 g/mol. Its IUPAC name is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
PubChem CID135443741
Molecular FormulaC9H14N5O5P
Molecular Weight303.22 g/mol
Exact Mass303.07
IUPAC Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
SMILESC[C@@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C9H14N5O5P/c1-5(19-4-20(16,17)18)2-14-3-11-6-7(14)12-9(10)13-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H3,10,12,13,15)/t5-/m0/s1
InChIKeyLDQMGQXMJIFSNJ-YFKPBYRVSA-N
XLogP-0.76
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid (CID 135443741) is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid is C[C@@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O.
What is the InChIKey of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The InChIKey is LDQMGQXMJIFSNJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14N5O5P/c1-5(19-4-20(16,17)18)2-14-3-11-6-7(14)12-9(10)13-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H3,10,12,13,15)/t5-/m0/s1.
What are the key properties of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid has a molecular weight of 303.22 g/mol, XLogP of -0.76, 5 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)propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135443741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).