[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium

C8H12N4O5PS+ — CID 146511899

IUPAC[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium
SMILESNC(=O)c1ncn([C@@H]2O[C@H](CO[P+](=O)S)C[C@H]2O)n1
InChIInChI=1S/C8H11N4O5PS/c9-6(14)7-10-3-12(11-7)8-5(13)1-4(17-8)2-16-18(15)19/h3-5,8,13H,1-2H2,(H2-,9,14,15,19)/p+1/t4-,5+,8+/m0/s1
InChIKeyRMXBRUBGAHBQEV-CPDSJTNBSA-O
MW307.25 g/mol
LogP-0.37
Rot. Bonds5

About [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium

[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium (PubChem CID 146511899) has the molecular formula C8H12N4O5PS+ and a molecular weight of 307.25 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium
PubChem CID146511899
Molecular FormulaC8H12N4O5PS+
Molecular Weight307.25 g/mol
Exact Mass307.03
IUPAC Name[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium
SMILESNC(=O)c1ncn([C@@H]2O[C@H](CO[P+](=O)S)C[C@H]2O)n1
InChIInChI=1S/C8H11N4O5PS/c9-6(14)7-10-3-12(11-7)8-5(13)1-4(17-8)2-16-18(15)19/h3-5,8,13H,1-2H2,(H2-,9,14,15,19)/p+1/t4-,5+,8+/m0/s1
InChIKeyRMXBRUBGAHBQEV-CPDSJTNBSA-O
XLogP-0.37
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The IUPAC name of [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium (CID 146511899) is [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The canonical SMILES for [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium is NC(=O)c1ncn([C@@H]2O[C@H](CO[P+](=O)S)C[C@H]2O)n1.
What is the InChIKey of [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The InChIKey is RMXBRUBGAHBQEV-CPDSJTNBSA-O. The full InChI is InChI=1S/C8H11N4O5PS/c9-6(14)7-10-3-12(11-7)8-5(13)1-4(17-8)2-16-18(15)19/h3-5,8,13H,1-2H2,(H2-,9,14,15,19)/p+1/t4-,5+,8+/m0/s1.
What are the key properties of [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium has a molecular weight of 307.25 g/mol, XLogP of -0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 146511899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).