[[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C15H18FN4O14P3 — CID 135451486

About [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135451486) has the molecular formula C15H18FN4O14P3 and a molecular weight of 590.24 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 135451486
• Molecular Formula: C15H18FN4O14P3
• Molecular Weight: 590.24 g/mol
• Exact Mass: 590.00
• IUPAC Name: [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc2c(F)cc(=O)nc3c2c1N=CN3
• InChI: InChI=1S/C15H18FN4O14P3/c1-15(23)11(22)8(4-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(15)20-3-6-7(16)2-9(21)19-12-10(6)13(20)18-5-17-12/h2-3,5,8,11,14,22-23H,4H2,1H3,(H,27,28)(H,29,30)(H2,24,25,26)(H,17,18,19,21)/t8-,11-,14-,15-/m1/s1
• InChIKey: NSZGCCIJGZZVIO-ZCLWBALQSA-N
• XLogP: -0.03
• TPSA: 268.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.24
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135451486) is [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc2c(F)cc(=O)nc3c2c1N=CN3.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is NSZGCCIJGZZVIO-ZCLWBALQSA-N. The full InChI is InChI=1S/C15H18FN4O14P3/c1-15(23)11(22)8(4-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(15)20-3-6-7(16)2-9(21)19-12-10(6)13(20)18-5-17-12/h2-3,5,8,11,14,22-23H,4H2,1H3,(H,27,28)(H,29,30)(H2,24,25,26)(H,17,18,19,21)/t8-,11-,14-,15-/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 590.24 g/mol, XLogP of -0.03, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135451486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).