6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one

C14H14FN5O5 — CID 140510446

About 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one

6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one (PubChem CID 140510446) has the molecular formula C14H14FN5O5 and a molecular weight of 351.29 g/mol. Its IUPAC name is 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one.

Molecular Properties

• Compound Name: 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
• PubChem CID: 140510446
• Molecular Formula: C14H14FN5O5
• Molecular Weight: 351.29 g/mol
• Exact Mass: 351.10
• IUPAC Name: 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(F)nc3c(=O)[nH]ncc(n1)c23
• InChI: InChI=1S/C14H14FN5O5/c1-14(24)10(22)7(4-21)25-13(14)20-3-5-8-6(19-20)2-16-18-12(23)9(8)17-11(5)15/h2-3,7,10,13,21-22,24H,4H2,1H3,(H,18,23)/t7-,10-,13-,14-/m1/s1
• InChIKey: XIQDHNVMNVCNLS-YTUKDDMISA-N
• XLogP: -1.19
• TPSA: 146.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.29
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one (CID 140510446) is 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one.

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

The canonical SMILES for 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(F)nc3c(=O)[nH]ncc(n1)c23.

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

The InChIKey is XIQDHNVMNVCNLS-YTUKDDMISA-N. The full InChI is InChI=1S/C14H14FN5O5/c1-14(24)10(22)7(4-21)25-13(14)20-3-5-8-6(19-20)2-16-18-12(23)9(8)17-11(5)15/h2-3,7,10,13,21-22,24H,4H2,1H3,(H,18,23)/t7-,10-,13-,14-/m1/s1.

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

6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one has a molecular weight of 351.29 g/mol, XLogP of -1.19, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one is sourced from PubChem (CID 140510446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).