[(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium

C11H16FN3O4PS+ — CID 155138747

IUPAC[(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCc1ncnc(NC2O[C@H](CO)[C@@H](O[P+](=O)S)[C@H]2F)c1C
InChIInChI=1S/C11H15FN3O4PS/c1-5-6(2)13-4-14-10(5)15-11-8(12)9(19-20(17)21)7(3-16)18-11/h4,7-9,11,16H,3H2,1-2H3,(H-,13,14,15,17,21)/p+1/t7-,8-,9-,11?/m1/s1
InChIKeyMMOOPFNVQSWWBZ-YIPHXTPMSA-O
MW336.31 g/mol
LogP1.53
Rot. Bonds5

About [(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium

[(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 155138747) has the molecular formula C11H16FN3O4PS+ and a molecular weight of 336.31 g/mol. Its IUPAC name is [(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
PubChem CID155138747
Molecular FormulaC11H16FN3O4PS+
Molecular Weight336.31 g/mol
Exact Mass336.06
IUPAC Name[(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCc1ncnc(NC2O[C@H](CO)[C@@H](O[P+](=O)S)[C@H]2F)c1C
InChIInChI=1S/C11H15FN3O4PS/c1-5-6(2)13-4-14-10(5)15-11-8(12)9(19-20(17)21)7(3-16)18-11/h4,7-9,11,16H,3H2,1-2H3,(H-,13,14,15,17,21)/p+1/t7-,8-,9-,11?/m1/s1
InChIKeyMMOOPFNVQSWWBZ-YIPHXTPMSA-O
XLogP1.53
TPSA93.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The IUPAC name of [(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 155138747) is [(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The canonical SMILES for [(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium is Cc1ncnc(NC2O[C@H](CO)[C@@H](O[P+](=O)S)[C@H]2F)c1C.
What is the InChIKey of [(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The InChIKey is MMOOPFNVQSWWBZ-YIPHXTPMSA-O. The full InChI is InChI=1S/C11H15FN3O4PS/c1-5-6(2)13-4-14-10(5)15-11-8(12)9(19-20(17)21)7(3-16)18-11/h4,7-9,11,16H,3H2,1-2H3,(H-,13,14,15,17,21)/p+1/t7-,8-,9-,11?/m1/s1.
What are the key properties of [(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
[(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 336.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-[(5,6-dimethylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 155138747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).