[(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid

C8H15N6O5P — CID 135965951

IUPAC[(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
SMILESC[C@@H](CN1NNc2c1nc(N)[nH]c2=O)OCP(=O)(O)O
InChIInChI=1S/C8H15N6O5P/c1-4(19-3-20(16,17)18)2-14-6-5(12-13-14)7(15)11-8(9)10-6/h4,12-13H,2-3H2,1H3,(H2,16,17,18)(H3,9,10,11,15)/t4-/m0/s1
InChIKeyQUUFIELQBMFQPQ-BYPYZUCNSA-N
MW306.22 g/mol
LogP-1.46
Rot. Bonds5

About [(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid

[(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid (PubChem CID 135965951) has the molecular formula C8H15N6O5P and a molecular weight of 306.22 g/mol. Its IUPAC name is [(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
PubChem CID135965951
Molecular FormulaC8H15N6O5P
Molecular Weight306.22 g/mol
Exact Mass306.08
IUPAC Name[(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
SMILESC[C@@H](CN1NNc2c1nc(N)[nH]c2=O)OCP(=O)(O)O
InChIInChI=1S/C8H15N6O5P/c1-4(19-3-20(16,17)18)2-14-6-5(12-13-14)7(15)11-8(9)10-6/h4,12-13H,2-3H2,1H3,(H2,16,17,18)(H3,9,10,11,15)/t4-/m0/s1
InChIKeyQUUFIELQBMFQPQ-BYPYZUCNSA-N
XLogP-1.46
TPSA165.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.22
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(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
1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid
CID 18765100
sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride
CID 173319638
[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)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
[(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)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
1-(2-amino-6-oxo-7H-purin-3-yl)propan-2-yloxymethylphosphonic acid
CID 140652919
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid
CID 18406123
[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 135446907

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid (CID 135965951) is [(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid is C[C@@H](CN1NNc2c1nc(N)[nH]c2=O)OCP(=O)(O)O.
What is the InChIKey of [(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
The InChIKey is QUUFIELQBMFQPQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H15N6O5P/c1-4(19-3-20(16,17)18)2-14-6-5(12-13-14)7(15)11-8(9)10-6/h4,12-13H,2-3H2,1H3,(H2,16,17,18)(H3,9,10,11,15)/t4-/m0/s1.
What are the key properties of [(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
[(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid has a molecular weight of 306.22 g/mol, XLogP of -1.46, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135965951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).