pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate

C15H20F3N3O6 — CID 142464466

IUPACpentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1F
InChIInChI=1S/C15H20F3N3O6/c1-2-3-4-5-26-14(25)20-11-8(16)6-21(13(24)19-11)12-15(17,18)10(23)9(7-22)27-12/h6,9-10,12,22-23H,2-5,7H2,1H3,(H,19,20,24,25)/t9-,10-,12-/m1/s1
InChIKeyIDIHZLQYTCQIDY-CKYFFXLPSA-N
MW395.33 g/mol
LogP1.01
Rot. Bonds7

About pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate

pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate (PubChem CID 142464466) has the molecular formula C15H20F3N3O6 and a molecular weight of 395.33 g/mol. Its IUPAC name is pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
PubChem CID142464466
Molecular FormulaC15H20F3N3O6
Molecular Weight395.33 g/mol
Exact Mass395.13
IUPAC Namepentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1F
InChIInChI=1S/C15H20F3N3O6/c1-2-3-4-5-26-14(25)20-11-8(16)6-21(13(24)19-11)12-15(17,18)10(23)9(7-22)27-12/h6,9-10,12,22-23H,2-5,7H2,1H3,(H,19,20,24,25)/t9-,10-,12-/m1/s1
InChIKeyIDIHZLQYTCQIDY-CKYFFXLPSA-N
XLogP1.01
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate (CID 142464466) is pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1F.
What is the InChIKey of pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is IDIHZLQYTCQIDY-CKYFFXLPSA-N. The full InChI is InChI=1S/C15H20F3N3O6/c1-2-3-4-5-26-14(25)20-11-8(16)6-21(13(24)19-11)12-15(17,18)10(23)9(7-22)27-12/h6,9-10,12,22-23H,2-5,7H2,1H3,(H,19,20,24,25)/t9-,10-,12-/m1/s1.
What are the key properties of pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 395.33 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 142464466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).