[(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane

C10H17FN4O4P+ — CID 160555818

IUPAC[(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane
SMILESC.O=[P+](O)O[C@@H]1[C@@H](CO)C[C@@H](Nc2ncncn2)[C@@H]1F
InChIInChI=1S/C9H12FN4O4P.CH4/c10-7-6(14-9-12-3-11-4-13-9)1-5(2-15)8(7)18-19(16)17;/h3-8,15H,1-2H2,(H-,11,12,13,14,16,17);1H4/p+1/t5-,6-,7+,8-;/m1./s1
InChIKeyNYNJWMYYIGUPJP-HZIXLPQISA-O
MW307.24 g/mol
LogP0.67
Rot. Bonds5

About [(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane

[(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane (PubChem CID 160555818) has the molecular formula C10H17FN4O4P+ and a molecular weight of 307.24 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane
PubChem CID160555818
Molecular FormulaC10H17FN4O4P+
Molecular Weight307.24 g/mol
Exact Mass307.10
IUPAC Name[(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane
SMILESC.O=[P+](O)O[C@@H]1[C@@H](CO)C[C@@H](Nc2ncncn2)[C@@H]1F
InChIInChI=1S/C9H12FN4O4P.CH4/c10-7-6(14-9-12-3-11-4-13-9)1-5(2-15)8(7)18-19(16)17;/h3-8,15H,1-2H2,(H-,11,12,13,14,16,17);1H4/p+1/t5-,6-,7+,8-;/m1./s1
InChIKeyNYNJWMYYIGUPJP-HZIXLPQISA-O
XLogP0.67
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane?
The IUPAC name of [(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane (CID 160555818) is [(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane.
What is the SMILES notation for [(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane?
The canonical SMILES for [(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane is C.O=[P+](O)O[C@@H]1[C@@H](CO)C[C@@H](Nc2ncncn2)[C@@H]1F.
What is the InChIKey of [(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane?
The InChIKey is NYNJWMYYIGUPJP-HZIXLPQISA-O. The full InChI is InChI=1S/C9H12FN4O4P.CH4/c10-7-6(14-9-12-3-11-4-13-9)1-5(2-15)8(7)18-19(16)17;/h3-8,15H,1-2H2,(H-,11,12,13,14,16,17);1H4/p+1/t5-,6-,7+,8-;/m1./s1.
What are the key properties of [(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane?
[(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane has a molecular weight of 307.24 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium;methane is sourced from PubChem (CID 160555818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).