[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate

C32H34FN10O12P — CID 137123337

About [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate

[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate (PubChem CID 137123337) has the molecular formula C32H34FN10O12P and a molecular weight of 800.65 g/mol. Its IUPAC name is [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate
• PubChem CID: 137123337
• Molecular Formula: C32H34FN10O12P
• Molecular Weight: 800.65 g/mol
• Exact Mass: 800.21
• IUPAC Name: [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](F)[C@H]2OP(=O)(O)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C32H34FN10O12P/c1-14(2)26(46)40-31-39-25-19(28(48)41-31)37-13-43(25)29-20(17(33)16(8-44)53-29)55-56(49,50)52-10-32-9-51-21(22(32)45)30(54-32)42-12-36-18-23(34-11-35-24(18)42)38-27(47)15-6-4-3-5-7-15/h3-7,11-14,16-17,20-22,29-30,44-45H,8-10H2,1-2H3,(H,49,50)(H,34,35,38,47)(H2,39,40,41,46,48)/t16-,17+,20-,21-,22+,29-,30-,32-/m1/s1
• InChIKey: PMIDPNBNHXZENA-UKBSLHHQSA-N
• XLogP: 0.56
• TPSA: 289.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.65
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate (CID 137123337) is [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](F)[C@H]2OP(=O)(O)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate?

The InChIKey is PMIDPNBNHXZENA-UKBSLHHQSA-N. The full InChI is InChI=1S/C32H34FN10O12P/c1-14(2)26(46)40-31-39-25-19(28(48)41-31)37-13-43(25)29-20(17(33)16(8-44)53-29)55-56(49,50)52-10-32-9-51-21(22(32)45)30(54-32)42-12-36-18-23(34-11-35-24(18)42)38-27(47)15-6-4-3-5-7-15/h3-7,11-14,16-17,20-22,29-30,44-45H,8-10H2,1-2H3,(H,49,50)(H,34,35,38,47)(H2,39,40,41,46,48)/t16-,17+,20-,21-,22+,29-,30-,32-/m1/s1.

What are the key properties of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate?

[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate has a molecular weight of 800.65 g/mol, XLogP of 0.56, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 137123337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).