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

C8H13N6O5P — CID 135400980

IUPAC[(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
SMILESC[C@@H](Cn1nnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C8H13N6O5P/c1-4(19-3-20(16,17)18)2-14-6-5(12-13-14)7(15)11-8(9)10-6/h4H,2-3H2,1H3,(H2,16,17,18)(H3,9,10,11,15)/t4-/m0/s1
InChIKeyBZEVAOVZVAWBDP-BYPYZUCNSA-N
MW304.20 g/mol
LogP-1.36
Rot. Bonds5

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

[(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid (PubChem CID 135400980) has the molecular formula C8H13N6O5P and a molecular weight of 304.20 g/mol. Its IUPAC name is [(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
PubChem CID135400980
Molecular FormulaC8H13N6O5P
Molecular Weight304.20 g/mol
Exact Mass304.07
IUPAC Name[(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
SMILESC[C@@H](Cn1nnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C8H13N6O5P/c1-4(19-3-20(16,17)18)2-14-6-5(12-13-14)7(15)11-8(9)10-6/h4H,2-3H2,1H3,(H2,16,17,18)(H3,9,10,11,15)/t4-/m0/s1
InChIKeyBZEVAOVZVAWBDP-BYPYZUCNSA-N
XLogP-1.36
TPSA169.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
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 [(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid (CID 135400980) is [(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid is C[C@@H](Cn1nnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O.
What is the InChIKey of [(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
The InChIKey is BZEVAOVZVAWBDP-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H13N6O5P/c1-4(19-3-20(16,17)18)2-14-6-5(12-13-14)7(15)11-8(9)10-6/h4H,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-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
[(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid has a molecular weight of 304.20 g/mol, XLogP of -1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135400980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).