[(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate

C18H25F2N3O6 — CID 175205271

IUPAC[(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate
SMILESCCCCCOC(=O)Nc1ccn([C@@H]2OC[C@@H](OC(=O)C(C)C)C2(F)F)c(=O)n1
InChIInChI=1S/C18H25F2N3O6/c1-4-5-6-9-27-17(26)22-13-7-8-23(16(25)21-13)15-18(19,20)12(10-28-15)29-14(24)11(2)3/h7-8,11-12,15H,4-6,9-10H2,1-3H3,(H,21,22,25,26)/t12-,15-/m1/s1
InChIKeyLWIOLLSNPZPPEK-IUODEOHRSA-N
MW417.41 g/mol
LogP2.71
Rot. Bonds8

About [(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate

[(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate (PubChem CID 175205271) has the molecular formula C18H25F2N3O6 and a molecular weight of 417.41 g/mol. Its IUPAC name is [(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate
PubChem CID175205271
Molecular FormulaC18H25F2N3O6
Molecular Weight417.41 g/mol
Exact Mass417.17
IUPAC Name[(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate
SMILESCCCCCOC(=O)Nc1ccn([C@@H]2OC[C@@H](OC(=O)C(C)C)C2(F)F)c(=O)n1
InChIInChI=1S/C18H25F2N3O6/c1-4-5-6-9-27-17(26)22-13-7-8-23(16(25)21-13)15-18(19,20)12(10-28-15)29-14(24)11(2)3/h7-8,11-12,15H,4-6,9-10H2,1-3H3,(H,21,22,25,26)/t12-,15-/m1/s1
InChIKeyLWIOLLSNPZPPEK-IUODEOHRSA-N
XLogP2.71
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 129048342
[(2R,3R,5R)-4,4-difluoro-3-(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156902941
[(2R,3R,5R)-4,4-difluoro-3-(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156902928
[(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 166756893
decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 174451863
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
[(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate
CID 149335463
[(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate
CID 147001028
[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate
CID 90123558
3,7,11,15-tetramethylhexadecyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 156777331
[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 90123605
undecyl 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 66772018

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate (CID 175205271) is [(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate is CCCCCOC(=O)Nc1ccn([C@@H]2OC[C@@H](OC(=O)C(C)C)C2(F)F)c(=O)n1.
What is the InChIKey of [(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate?
The InChIKey is LWIOLLSNPZPPEK-IUODEOHRSA-N. The full InChI is InChI=1S/C18H25F2N3O6/c1-4-5-6-9-27-17(26)22-13-7-8-23(16(25)21-13)15-18(19,20)12(10-28-15)29-14(24)11(2)3/h7-8,11-12,15H,4-6,9-10H2,1-3H3,(H,21,22,25,26)/t12-,15-/m1/s1.
What are the key properties of [(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate?
[(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate has a molecular weight of 417.41 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-4,4-difluoro-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 175205271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).