3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione

C15H15FN4O6 — CID 159336048

About 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione

3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione (PubChem CID 159336048) has the molecular formula C15H15FN4O6 and a molecular weight of 366.31 g/mol. Its IUPAC name is 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione.

Molecular Properties

• Compound Name: 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione
• PubChem CID: 159336048
• Molecular Formula: C15H15FN4O6
• Molecular Weight: 366.31 g/mol
• Exact Mass: 366.10
• IUPAC Name: 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione
• SMILES: C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c3c(ncnc31)NC(=O)C(F)C2=O
• InChI: InChI=1S/C15H15FN4O6/c1-15(25)10(23)6(3-21)26-14(15)20-2-5-7-11(17-4-18-12(7)20)19-13(24)8(16)9(5)22/h2,4,6,8,10,14,21,23,25H,3H2,1H3,(H,17,18,19,24)/t6-,8?,10-,14-,15+/m1/s1
• InChIKey: LFNVXGCDLXWCDA-HEALQXNKSA-N
• XLogP: -1.09
• TPSA: 146.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.31
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione?

The IUPAC name of 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione (CID 159336048) is 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione.

What is the SMILES notation for 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione?

The canonical SMILES for 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione is C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c3c(ncnc31)NC(=O)C(F)C2=O.

What is the InChIKey of 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione?

The InChIKey is LFNVXGCDLXWCDA-HEALQXNKSA-N. The full InChI is InChI=1S/C15H15FN4O6/c1-15(25)10(23)6(3-21)26-14(15)20-2-5-7-11(17-4-18-12(7)20)19-13(24)8(16)9(5)22/h2,4,6,8,10,14,21,23,25H,3H2,1H3,(H,17,18,19,24)/t6-,8?,10-,14-,15+/m1/s1.

What are the key properties of 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione?

3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione has a molecular weight of 366.31 g/mol, XLogP of -1.09, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione is sourced from PubChem (CID 159336048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).