[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate

C16H16FN3O6 — CID 18641781

IUPAC[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)c3ccc(F)cc3)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C16H16FN3O6/c17-9-3-1-8(2-4-9)15(23)25-7-10-12(21)13(22)14(26-10)20-6-5-11(18)19-16(20)24/h1-6,10,12-14,21-22H,7H2,(H2,18,19,24)/t10-,12-,13-,14-/m1/s1
InChIKeyQCFIFWBKEODLIR-FMKGYKFTSA-N
MW365.32 g/mol
LogP-0.56
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate (PubChem CID 18641781) has the molecular formula C16H16FN3O6 and a molecular weight of 365.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate
PubChem CID18641781
Molecular FormulaC16H16FN3O6
Molecular Weight365.32 g/mol
Exact Mass365.10
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)c3ccc(F)cc3)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C16H16FN3O6/c17-9-3-1-8(2-4-9)15(23)25-7-10-12(21)13(22)14(26-10)20-6-5-11(18)19-16(20)24/h1-6,10,12-14,21-22H,7H2,(H2,18,19,24)/t10-,12-,13-,14-/m1/s1
InChIKeyQCFIFWBKEODLIR-FMKGYKFTSA-N
XLogP-0.56
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate (CID 18641781) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate is Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccc(F)cc3)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate?
The InChIKey is QCFIFWBKEODLIR-FMKGYKFTSA-N. The full InChI is InChI=1S/C16H16FN3O6/c17-9-3-1-8(2-4-9)15(23)25-7-10-12(21)13(22)14(26-10)20-6-5-11(18)19-16(20)24/h1-6,10,12-14,21-22H,7H2,(H2,18,19,24)/t10-,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate?
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate has a molecular weight of 365.32 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 18641781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).