[(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate

C52H46N6O11P- — CID 23257300

About [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate

[(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate (PubChem CID 23257300) has the molecular formula C52H46N6O11P- and a molecular weight of 961.95 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate
• PubChem CID: 23257300
• Molecular Formula: C52H46N6O11P-
• Molecular Weight: 961.95 g/mol
• Exact Mass: 961.30
• IUPAC Name: [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](OP(=O)([O-])OCCc3ccc([N+](=O)[O-])cc3)[C@@H]2OC(=O)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C52H47N6O11P/c1-64-43-28-24-41(25-29-43)52(39-18-10-4-11-19-39,40-20-12-5-13-21-40)65-33-44-46(68-51(59)38-16-8-3-9-17-38)47(69-70(62,63)66-31-30-36-22-26-42(27-23-36)58(60)61)50(67-44)57-35-56-45-48(54-34-55-49(45)57)53-32-37-14-6-2-7-15-37/h2-29,34-35,44,46-47,50H,30-33H2,1H3,(H,62,63)(H,53,54,55)/p-1/t44-,46-,47-,50-/m1/s1
• InChIKey: LOXGKXKHDKRSBS-ULKCLTFGSA-M
• XLogP: 8.60
• TPSA: 211.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.95
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate?

The IUPAC name of [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate (CID 23257300) is [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](OP(=O)([O-])OCCc3ccc([N+](=O)[O-])cc3)[C@@H]2OC(=O)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate?

The InChIKey is LOXGKXKHDKRSBS-ULKCLTFGSA-M. The full InChI is InChI=1S/C52H47N6O11P/c1-64-43-28-24-41(25-29-43)52(39-18-10-4-11-19-39,40-20-12-5-13-21-40)65-33-44-46(68-51(59)38-16-8-3-9-17-38)47(69-70(62,63)66-31-30-36-22-26-42(27-23-36)58(60)61)50(67-44)57-35-56-45-48(54-34-55-49(45)57)53-32-37-14-6-2-7-15-37/h2-29,34-35,44,46-47,50H,30-33H2,1H3,(H,62,63)(H,53,54,55)/p-1/t44-,46-,47-,50-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate?

[(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate has a molecular weight of 961.95 g/mol, XLogP of 8.60, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate is sourced from PubChem (CID 23257300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).