[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate

C107H100N16O28P2 — CID 159129860

About [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate

[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate (PubChem CID 159129860) has the molecular formula C107H100N16O28P2 and a molecular weight of 2120.01 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
• PubChem CID: 159129860
• Molecular Formula: C107H100N16O28P2
• Molecular Weight: 2120.01 g/mol
• Exact Mass: 2118.64
• IUPAC Name: [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
• SMILES: [C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC)C1OC(=O)c1ccccc1)OC1C[C@H](n2cc(-c3ccccc3)c(=O)[nH]c2=O)O[C@@H]1CO.[C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC)C1OC(=O)c1ccccc1)OC1C[C@H](n2cc(-c3ccccc3)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C64H59N8O15P.C43H41N8O13P/c1-65-33-34-82-88(77,83-38-52-55(86-62(75)43-21-13-7-14-22-43)56(80-4)61(85-52)72-40-68-54-57(66-39-67-58(54)72)69-59(73)42-19-11-6-12-20-42)87-50-35-53(71-36-49(60(74)70-63(71)76)41-17-9-5-10-18-41)84-51(50)37-81-64(44-23-15-8-16-24-44,45-25-29-47(78-2)30-26-45)46-27-31-48(79-3)32-28-46;1-44-18-19-59-65(57,64-30-20-33(61-31(30)22-52)50-21-29(40(54)49-43(50)56)26-12-6-3-7-13-26)60-23-32-35(63-42(55)28-16-10-5-11-17-28)36(58-2)41(62-32)51-25-47-34-37(45-24-46-38(34)51)48-39(53)27-14-8-4-9-15-27/h5-32,36,39-40,50-53,55-56,61H,33-35,37-38H2,2-4H3,(H,70,74,76)(H,66,67,69,73);3-17,21,24-25,30-33,35-36,41,52H,18-20,22-23H2,2H3,(H,49,54,56)(H,45,46,48,53)/t50?,51-,52-,53-,55?,56+,61-,88?;30?,31-,32-,33-,35?,36+,41-,65?/m11/s1
• InChIKey: KGTBIXDPQARPGV-KOEWJUHBSA-N
• XLogP: 13.35
• TPSA: 509.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 41
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2120.01
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate?

The IUPAC name of [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate (CID 159129860) is [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate?

The canonical SMILES for [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate is [C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC)C1OC(=O)c1ccccc1)OC1C[C@H](n2cc(-c3ccccc3)c(=O)[nH]c2=O)O[C@@H]1CO.[C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC)C1OC(=O)c1ccccc1)OC1C[C@H](n2cc(-c3ccccc3)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate?

The InChIKey is KGTBIXDPQARPGV-KOEWJUHBSA-N. The full InChI is InChI=1S/C64H59N8O15P.C43H41N8O13P/c1-65-33-34-82-88(77,83-38-52-55(86-62(75)43-21-13-7-14-22-43)56(80-4)61(85-52)72-40-68-54-57(66-39-67-58(54)72)69-59(73)42-19-11-6-12-20-42)87-50-35-53(71-36-49(60(74)70-63(71)76)41-17-9-5-10-18-41)84-51(50)37-81-64(44-23-15-8-16-24-44,45-25-29-47(78-2)30-26-45)46-27-31-48(79-3)32-28-46;1-44-18-19-59-65(57,64-30-20-33(61-31(30)22-52)50-21-29(40(54)49-43(50)56)26-12-6-3-7-13-26)60-23-32-35(63-42(55)28-16-10-5-11-17-28)36(58-2)41(62-32)51-25-47-34-37(45-24-46-38(34)51)48-39(53)27-14-8-4-9-15-27/h5-32,36,39-40,50-53,55-56,61H,33-35,37-38H2,2-4H3,(H,70,74,76)(H,66,67,69,73);3-17,21,24-25,30-33,35-36,41,52H,18-20,22-23H2,2H3,(H,49,54,56)(H,45,46,48,53)/t50?,51-,52-,53-,55?,56+,61-,88?;30?,31-,32-,33-,35?,36+,41-,65?/m11/s1.

What are the key properties of [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate?

[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate has a molecular weight of 2120.01 g/mol, XLogP of 13.35, 41 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 159129860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).