azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H26FN4O14P3 — CID 10167267

About azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10167267) has the molecular formula C14H26FN4O14P3 and a molecular weight of 586.30 g/mol. Its IUPAC name is azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 10167267
• Molecular Formula: C14H26FN4O14P3
• Molecular Weight: 586.30 g/mol
• Exact Mass: 586.06
• IUPAC Name: azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: N.N.N.O=c1c2cc(F)ccc2ccn1[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C14H17FNO14P3.3H3N/c15-8-2-1-7-3-4-16(13(19)9(7)5-8)14-12(18)11(17)10(28-14)6-27-32(23,24)30-33(25,26)29-31(20,21)22;;;/h1-5,10-12,14,17-18H,6H2,(H,23,24)(H,25,26)(H2,20,21,22);3*1H3/t10-,11+,12+,14-;;;/m0.../s1
• InChIKey: KRMKOUMRHKADMW-GFXKPRIRSA-N
• XLogP: 0.59
• TPSA: 336.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.30
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	9
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 azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10167267) is azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is N.N.N.O=c1c2cc(F)ccc2ccn1[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is KRMKOUMRHKADMW-GFXKPRIRSA-N. The full InChI is InChI=1S/C14H17FNO14P3.3H3N/c15-8-2-1-7-3-4-16(13(19)9(7)5-8)14-12(18)11(17)10(28-14)6-27-32(23,24)30-33(25,26)29-31(20,21)22;;;/h1-5,10-12,14,17-18H,6H2,(H,23,24)(H,25,26)(H2,20,21,22);3*1H3/t10-,11+,12+,14-;;;/m0.../s1.

What are the key properties of azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 586.30 g/mol, XLogP of 0.59, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10167267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).