1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione

C16H16FN3O7 — CID 162718840

IUPAC1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESC[C@@H]1O[C@H](n2cc(F)c(=O)n(Cc3ccc([N+](=O)[O-])cc3)c2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16FN3O7/c1-8-12(21)13(22)15(27-8)19-7-11(17)14(23)18(16(19)24)6-9-2-4-10(5-3-9)20(25)26/h2-5,7-8,12-13,15,21-22H,6H2,1H3/t8-,12-,13-,15-/m0/s1
InChIKeyZTYHBXWLLQBREA-LSNAPOMHSA-N
MW381.32 g/mol
LogP-0.26
Rot. Bonds4

About 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione

1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 162718840) has the molecular formula C16H16FN3O7 and a molecular weight of 381.32 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
PubChem CID162718840
Molecular FormulaC16H16FN3O7
Molecular Weight381.32 g/mol
Exact Mass381.10
IUPAC Name1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESC[C@@H]1O[C@H](n2cc(F)c(=O)n(Cc3ccc([N+](=O)[O-])cc3)c2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16FN3O7/c1-8-12(21)13(22)15(27-8)19-7-11(17)14(23)18(16(19)24)6-9-2-4-10(5-3-9)20(25)26/h2-5,7-8,12-13,15,21-22H,6H2,1H3/t8-,12-,13-,15-/m0/s1
InChIKeyZTYHBXWLLQBREA-LSNAPOMHSA-N
XLogP-0.26
TPSA136.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione (CID 162718840) is 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione is C[C@@H]1O[C@H](n2cc(F)c(=O)n(Cc3ccc([N+](=O)[O-])cc3)c2=O)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is ZTYHBXWLLQBREA-LSNAPOMHSA-N. The full InChI is InChI=1S/C16H16FN3O7/c1-8-12(21)13(22)15(27-8)19-7-11(17)14(23)18(16(19)24)6-9-2-4-10(5-3-9)20(25)26/h2-5,7-8,12-13,15,21-22H,6H2,1H3/t8-,12-,13-,15-/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione?
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 381.32 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 162718840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).