[(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C26H32FN8O13P2+ — CID 166937752

About [(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 166937752) has the molecular formula C26H32FN8O13P2+ and a molecular weight of 745.53 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 166937752
• Molecular Formula: C26H32FN8O13P2+
• Molecular Weight: 745.53 g/mol
• Exact Mass: 745.15
• IUPAC Name: [(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: O=c1c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cc6c7c(ncnc75)NCCC6)O[C@@H]4CO)[C@@H](O)[C@H]3O[P+](=O)O)c2ncn1CCO
• InChI: InChI=1S/C26H31FN8O13P2/c27-16-19(13(7-37)45-25(16)34-6-12-2-1-3-28-21-15(12)22(34)30-9-29-21)48-50(42,43)44-8-14-18(38)20(47-49(40)41)26(46-14)35-11-31-17-23(35)32-10-33(4-5-36)24(17)39/h6,9-11,13-14,16,18-20,25-26,36-38H,1-5,7-8H2,(H2-,28,29,30,40,41,42,43)/p+1/t13-,14-,16-,18-,19-,20-,25-,26-/m1/s1
• InChIKey: IMNAZANFQYZPNQ-POLVKCOISA-O
• XLogP: -0.59
• TPSA: 276.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.53
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 166937752) is [(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is O=c1c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cc6c7c(ncnc75)NCCC6)O[C@@H]4CO)[C@@H](O)[C@H]3O[P+](=O)O)c2ncn1CCO.

What is the InChIKey of [(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is IMNAZANFQYZPNQ-POLVKCOISA-O. The full InChI is InChI=1S/C26H31FN8O13P2/c27-16-19(13(7-37)45-25(16)34-6-12-2-1-3-28-21-15(12)22(34)30-9-29-21)48-50(42,43)44-8-14-18(38)20(47-49(40)41)26(46-14)35-11-31-17-23(35)32-10-33(4-5-36)24(17)39/h6,9-11,13-14,16,18-20,25-26,36-38H,1-5,7-8H2,(H2-,28,29,30,40,41,42,43)/p+1/t13-,14-,16-,18-,19-,20-,25-,26-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 745.53 g/mol, XLogP of -0.59, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 166937752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).