[(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid

C8H13N4O7P — CID 25007157

IUPAC[(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
SMILESNC(=O)c1ncn([C@@H]2O[C@H](OCP(=O)(O)O)C[C@H]2O)n1
InChIInChI=1S/C8H13N4O7P/c9-6(14)7-10-2-12(11-7)8-4(13)1-5(19-8)18-3-20(15,16)17/h2,4-5,8,13H,1,3H2,(H2,9,14)(H2,15,16,17)/t4-,5+,8-/m1/s1
InChIKeyMYDFCNCVTHUZOI-GLDDHUGJSA-N
MW308.19 g/mol
LogP-1.87
Rot. Bonds5

About [(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid

[(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid (PubChem CID 25007157) has the molecular formula C8H13N4O7P and a molecular weight of 308.19 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
PubChem CID25007157
Molecular FormulaC8H13N4O7P
Molecular Weight308.19 g/mol
Exact Mass308.05
IUPAC Name[(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
SMILESNC(=O)c1ncn([C@@H]2O[C@H](OCP(=O)(O)O)C[C@H]2O)n1
InChIInChI=1S/C8H13N4O7P/c9-6(14)7-10-2-12(11-7)8-4(13)1-5(19-8)18-3-20(15,16)17/h2,4-5,8,13H,1,3H2,(H2,9,14)(H2,15,16,17)/t4-,5+,8-/m1/s1
InChIKeyMYDFCNCVTHUZOI-GLDDHUGJSA-N
XLogP-1.87
TPSA170.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 5-1.87
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 [(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid (CID 25007157) is [(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid is NC(=O)c1ncn([C@@H]2O[C@H](OCP(=O)(O)O)C[C@H]2O)n1.
What is the InChIKey of [(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The InChIKey is MYDFCNCVTHUZOI-GLDDHUGJSA-N. The full InChI is InChI=1S/C8H13N4O7P/c9-6(14)7-10-2-12(11-7)8-4(13)1-5(19-8)18-3-20(15,16)17/h2,4-5,8,13H,1,3H2,(H2,9,14)(H2,15,16,17)/t4-,5+,8-/m1/s1.
What are the key properties of [(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
[(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid has a molecular weight of 308.19 g/mol, XLogP of -1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 25007157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).