[(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane

C11H18FN3O4P+ — CID 159052020

IUPAC[(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane
SMILESC.O=[P+](O)O[C@H]1C[C@H](Nc2ncncc2F)C[C@@H]1CO
InChIInChI=1S/C10H13FN3O4P.CH4/c11-8-3-12-5-13-10(8)14-7-1-6(4-15)9(2-7)18-19(16)17;/h3,5-7,9,15H,1-2,4H2,(H-,12,13,14,16,17);1H4/p+1/t6-,7-,9+;/m1./s1
InChIKeyPKVFLTBLUPEUOM-OFTUTFDISA-O
MW306.25 g/mol
LogP1.47
Rot. Bonds5

About [(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane

[(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane (PubChem CID 159052020) has the molecular formula C11H18FN3O4P+ and a molecular weight of 306.25 g/mol. Its IUPAC name is [(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane.

Molecular Properties

Compound Name[(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane
PubChem CID159052020
Molecular FormulaC11H18FN3O4P+
Molecular Weight306.25 g/mol
Exact Mass306.10
IUPAC Name[(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane
SMILESC.O=[P+](O)O[C@H]1C[C@H](Nc2ncncc2F)C[C@@H]1CO
InChIInChI=1S/C10H13FN3O4P.CH4/c11-8-3-12-5-13-10(8)14-7-1-6(4-15)9(2-7)18-19(16)17;/h3,5-7,9,15H,1-2,4H2,(H-,12,13,14,16,17);1H4/p+1/t6-,7-,9+;/m1./s1
InChIKeyPKVFLTBLUPEUOM-OFTUTFDISA-O
XLogP1.47
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane?
The IUPAC name of [(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane (CID 159052020) is [(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane.
What is the SMILES notation for [(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane?
The canonical SMILES for [(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane is C.O=[P+](O)O[C@H]1C[C@H](Nc2ncncc2F)C[C@@H]1CO.
What is the InChIKey of [(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane?
The InChIKey is PKVFLTBLUPEUOM-OFTUTFDISA-O. The full InChI is InChI=1S/C10H13FN3O4P.CH4/c11-8-3-12-5-13-10(8)14-7-1-6(4-15)9(2-7)18-19(16)17;/h3,5-7,9,15H,1-2,4H2,(H-,12,13,14,16,17);1H4/p+1/t6-,7-,9+;/m1./s1.
What are the key properties of [(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane?
[(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane has a molecular weight of 306.25 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-4-[(5-fluoropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;methane is sourced from PubChem (CID 159052020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).