[5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate

C63H58Cl2N8O16P2 — CID 3798769

About [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate

[5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate (PubChem CID 3798769) has the molecular formula C63H58Cl2N8O16P2 and a molecular weight of 1316.05 g/mol. Its IUPAC name is [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate.

Molecular Properties

• Compound Name: [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate
• PubChem CID: 3798769
• Molecular Formula: C63H58Cl2N8O16P2
• Molecular Weight: 1316.05 g/mol
• Exact Mass: 1314.28
• IUPAC Name: [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate
• SMILES: COc1ccc(C(OCC2OC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)CC2OP(=O)(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OP(=O)(OCCC#N)Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C63H58Cl2N8O16P2/c1-40-35-72(62(76)71-60(40)74)55-33-52(88-90(77,82-32-10-31-66)86-49-27-19-45(64)20-28-49)54(85-55)37-83-91(78,87-50-29-21-46(65)22-30-50)89-51-34-56(73-39-69-57-58(67-38-68-59(57)73)70-61(75)41-11-6-4-7-12-41)84-53(51)36-81-63(42-13-8-5-9-14-42,43-15-23-47(79-2)24-16-43)44-17-25-48(80-3)26-18-44/h4-9,11-30,35,38-39,51-56H,10,32-34,36-37H2,1-3H3,(H,71,74,76)(H,67,68,70,75)
• InChIKey: GHFJABFOZMZVOK-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 287.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.05
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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 [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate?

The IUPAC name of [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate (CID 3798769) is [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate.

What is the SMILES notation for [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate?

The canonical SMILES for [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate is COc1ccc(C(OCC2OC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)CC2OP(=O)(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OP(=O)(OCCC#N)Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate?

The InChIKey is GHFJABFOZMZVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58Cl2N8O16P2/c1-40-35-72(62(76)71-60(40)74)55-33-52(88-90(77,82-32-10-31-66)86-49-27-19-45(64)20-28-49)54(85-55)37-83-91(78,87-50-29-21-46(65)22-30-50)89-51-34-56(73-39-69-57-58(67-38-68-59(57)73)70-61(75)41-11-6-4-7-12-41)84-53(51)36-81-63(42-13-8-5-9-14-42,43-15-23-47(79-2)24-16-43)44-17-25-48(80-3)26-18-44/h4-9,11-30,35,38-39,51-56H,10,32-34,36-37H2,1-3H3,(H,71,74,76)(H,67,68,70,75).

What are the key properties of [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate?

[5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate has a molecular weight of 1316.05 g/mol, XLogP of 11.94, 26 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate is sourced from PubChem (CID 3798769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).