5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione

C13H20FN3O5 — CID 151462366

IUPAC5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC(C)CN(O)[C@H]1[C@H](F)[C@H](c2c[nH]c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C13H20FN3O5/c1-6(2)4-17(21)10-8(5-18)22-11(9(10)14)7-3-15-13(20)16-12(7)19/h3,6,8-11,18,21H,4-5H2,1-2H3,(H2,15,16,19,20)/t8-,9+,10-,11+/m1/s1
InChIKeyPISQZQZREVCNGD-YTWAJWBKSA-N
MW317.32 g/mol
LogP-0.45
Rot. Bonds5

About 5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione

5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 151462366) has the molecular formula C13H20FN3O5 and a molecular weight of 317.32 g/mol. Its IUPAC name is 5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID151462366
Molecular FormulaC13H20FN3O5
Molecular Weight317.32 g/mol
Exact Mass317.14
IUPAC Name5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC(C)CN(O)[C@H]1[C@H](F)[C@H](c2c[nH]c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C13H20FN3O5/c1-6(2)4-17(21)10-8(5-18)22-11(9(10)14)7-3-15-13(20)16-12(7)19/h3,6,8-11,18,21H,4-5H2,1-2H3,(H2,15,16,19,20)/t8-,9+,10-,11+/m1/s1
InChIKeyPISQZQZREVCNGD-YTWAJWBKSA-N
XLogP-0.45
TPSA118.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione (CID 151462366) is 5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione is CC(C)CN(O)[C@H]1[C@H](F)[C@H](c2c[nH]c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is PISQZQZREVCNGD-YTWAJWBKSA-N. The full InChI is InChI=1S/C13H20FN3O5/c1-6(2)4-17(21)10-8(5-18)22-11(9(10)14)7-3-15-13(20)16-12(7)19/h3,6,8-11,18,21H,4-5H2,1-2H3,(H2,15,16,19,20)/t8-,9+,10-,11+/m1/s1.
What are the key properties of 5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione?
5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 317.32 g/mol, XLogP of -0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 151462366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).