[(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate

C85H87Cl2N12O21P3 — CID 122443715

About [(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate

[(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate (PubChem CID 122443715) has the molecular formula C85H87Cl2N12O21P3 and a molecular weight of 1776.52 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate
• PubChem CID: 122443715
• Molecular Formula: C85H87Cl2N12O21P3
• Molecular Weight: 1776.52 g/mol
• Exact Mass: 1774.47
• IUPAC Name: [(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate
• SMILES: COc1ccc(C(OC[C@@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2C(OP(=O)(O)Oc2ccccc2Cl)[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C85H87Cl2N12O21P3/c1-52(2)99(53(3)4)121(111-43-21-41-88)116-67-45-74(98-51-91-75-78(89-50-90-79(75)98)94-82(102)56-24-13-9-14-25-56)114-70(67)49-112-123(107,118-66-31-20-18-29-64(66)87)119-68-46-73(97-47-54(5)80(100)95-84(97)104)115-77(68)76(120-122(105,106)117-65-30-19-17-28-63(65)86)62-44-72(96-42-40-71(93-83(96)103)92-81(101)55-22-11-8-12-23-55)113-69(62)48-110-85(57-26-15-10-16-27-57,58-32-36-60(108-6)37-33-58)59-34-38-61(109-7)39-35-59/h8-20,22-40,42,47,50-53,62,67-70,72-74,76-77H,21,43-46,48-49H2,1-7H3,(H,105,106)(H,95,100,104)(H,89,90,94,102)(H,92,93,101,103)/t62-,67-,68-,69-,70+,72+,73+,74+,76?,77+,121?,123?/m0/s1
• InChIKey: PXBKPACJZRSWGR-PNENZIFJSA-N
• XLogP: 15.07
• TPSA: 392.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 36
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.52
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate?

The IUPAC name of [(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate (CID 122443715) is [(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate.

What is the SMILES notation for [(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate?

The canonical SMILES for [(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate is COc1ccc(C(OC[C@@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2C(OP(=O)(O)Oc2ccccc2Cl)[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate?

The InChIKey is PXBKPACJZRSWGR-PNENZIFJSA-N. The full InChI is InChI=1S/C85H87Cl2N12O21P3/c1-52(2)99(53(3)4)121(111-43-21-41-88)116-67-45-74(98-51-91-75-78(89-50-90-79(75)98)94-82(102)56-24-13-9-14-25-56)114-70(67)49-112-123(107,118-66-31-20-18-29-64(66)87)119-68-46-73(97-47-54(5)80(100)95-84(97)104)115-77(68)76(120-122(105,106)117-65-30-19-17-28-63(65)86)62-44-72(96-42-40-71(93-83(96)103)92-81(101)55-22-11-8-12-23-55)113-69(62)48-110-85(57-26-15-10-16-27-57,58-32-36-60(108-6)37-33-58)59-34-38-61(109-7)39-35-59/h8-20,22-40,42,47,50-53,62,67-70,72-74,76-77H,21,43-46,48-49H2,1-7H3,(H,105,106)(H,95,100,104)(H,89,90,94,102)(H,92,93,101,103)/t62-,67-,68-,69-,70+,72+,73+,74+,76?,77+,121?,123?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate?

[(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate has a molecular weight of 1776.52 g/mol, XLogP of 15.07, 36 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]-[(2-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl (2-chlorophenyl) phosphate is sourced from PubChem (CID 122443715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).