[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate

C18H26FN3O6 — CID 58121023

IUPAC[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
SMILESCCCCCOC(=O)Nc1nc(=O)n(C2O[C@H](C)[C@@H](C)[C@H]2OC(C)=O)cc1F
InChIInChI=1S/C18H26FN3O6/c1-5-6-7-8-26-18(25)21-15-13(19)9-22(17(24)20-15)16-14(28-12(4)23)10(2)11(3)27-16/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,24,25)/t10-,11-,14-,16?/m1/s1
InChIKeyJUNFCVYUKSFKEH-MPUIAICRSA-N
MW399.42 g/mol
LogP2.61
Rot. Bonds7

About [(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate

[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate (PubChem CID 58121023) has the molecular formula C18H26FN3O6 and a molecular weight of 399.42 g/mol. Its IUPAC name is [(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
PubChem CID58121023
Molecular FormulaC18H26FN3O6
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Name[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
SMILESCCCCCOC(=O)Nc1nc(=O)n(C2O[C@H](C)[C@@H](C)[C@H]2OC(C)=O)cc1F
InChIInChI=1S/C18H26FN3O6/c1-5-6-7-8-26-18(25)21-15-13(19)9-22(17(24)20-15)16-14(28-12(4)23)10(2)11(3)27-16/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,24,25)/t10-,11-,14-,16?/m1/s1
InChIKeyJUNFCVYUKSFKEH-MPUIAICRSA-N
XLogP2.61
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate (CID 58121023) is [(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate is CCCCCOC(=O)Nc1nc(=O)n(C2O[C@H](C)[C@@H](C)[C@H]2OC(C)=O)cc1F.
What is the InChIKey of [(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
The InChIKey is JUNFCVYUKSFKEH-MPUIAICRSA-N. The full InChI is InChI=1S/C18H26FN3O6/c1-5-6-7-8-26-18(25)21-15-13(19)9-22(17(24)20-15)16-14(28-12(4)23)10(2)11(3)27-16/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,24,25)/t10-,11-,14-,16?/m1/s1.
What are the key properties of [(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate has a molecular weight of 399.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate is sourced from PubChem (CID 58121023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).