[2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate

C92H112N19O36P3 — CID 159512605

About [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate

[2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate (PubChem CID 159512605) has the molecular formula C92H112N19O36P3 and a molecular weight of 2152.93 g/mol. Its IUPAC name is [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate.

Molecular Properties

• Compound Name: [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
• PubChem CID: 159512605
• Molecular Formula: C92H112N19O36P3
• Molecular Weight: 2152.93 g/mol
• Exact Mass: 2151.67
• IUPAC Name: [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
• SMILES: [C-]#[N+]CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)(OCC[N+]#[C-])OCC1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CC1OC(=O)COC(=O)c1cc(C)c(C)c(C)c1)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CC.[C-]#[N+]CCOP(=O)(OCC1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CC1OC(=O)COC(=O)c1cc(C)c(C)c(C)c1)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO
• InChI: InChI=1S/C53H65N11O21P2.C39H47N8O15P/c1-11-34-36(19-40(80-34)62-21-30(6)47(67)60-52(62)71)84-86(73,76-14-12-54-9)79-24-39-37(20-41(82-39)63-22-31(7)48(68)61-53(63)72)85-87(74,77-15-13-55-10)78-23-38-35(83-43(65)25-75-50(70)33-16-28(4)32(8)29(5)17-33)18-42(81-38)64-26-56-44-45(64)57-51(59-49(44)69)58-46(66)27(2)3;1-19(2)34(50)43-38-42-33-32(36(52)44-38)41-18-47(33)30-12-25(61-31(49)17-56-37(53)24-10-20(3)23(6)21(4)11-24)28(60-30)16-58-63(55,57-9-8-40-7)62-26-13-29(59-27(26)15-48)46-14-22(5)35(51)45-39(46)54/h16-17,21-22,26-27,34-42H,11-15,18-20,23-25H2,1-8H3,(H,60,67,71)(H,61,68,72)(H2,57,58,59,66,69);10-11,14,18-19,25-30,48H,8-9,12-13,15-17H2,1-6H3,(H,45,51,54)(H2,42,43,44,50,52)
• InChIKey: MAUCDYUPLVDRPI-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 668.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 45
• Rotatable Bonds: 43
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.93
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

The IUPAC name of [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate (CID 159512605) is [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate.

What is the SMILES notation for [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

The canonical SMILES for [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate is [C-]#[N+]CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)(OCC[N+]#[C-])OCC1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CC1OC(=O)COC(=O)c1cc(C)c(C)c(C)c1)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CC.[C-]#[N+]CCOP(=O)(OCC1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CC1OC(=O)COC(=O)c1cc(C)c(C)c(C)c1)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO.

What is the InChIKey of [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

The InChIKey is MAUCDYUPLVDRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65N11O21P2.C39H47N8O15P/c1-11-34-36(19-40(80-34)62-21-30(6)47(67)60-52(62)71)84-86(73,76-14-12-54-9)79-24-39-37(20-41(82-39)63-22-31(7)48(68)61-53(63)72)85-87(74,77-15-13-55-10)78-23-38-35(83-43(65)25-75-50(70)33-16-28(4)32(8)29(5)17-33)18-42(81-38)64-26-56-44-45(64)57-51(59-49(44)69)58-46(66)27(2)3;1-19(2)34(50)43-38-42-33-32(36(52)44-38)41-18-47(33)30-12-25(61-31(49)17-56-37(53)24-10-20(3)23(6)21(4)11-24)28(60-30)16-58-63(55,57-9-8-40-7)62-26-13-29(59-27(26)15-48)46-14-22(5)35(51)45-39(46)54/h16-17,21-22,26-27,34-42H,11-15,18-20,23-25H2,1-8H3,(H,60,67,71)(H,61,68,72)(H2,57,58,59,66,69);10-11,14,18-19,25-30,48H,8-9,12-13,15-17H2,1-6H3,(H,45,51,54)(H2,42,43,44,50,52).

What are the key properties of [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

[2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate has a molecular weight of 2152.93 g/mol, XLogP of 6.57, 43 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate is sourced from PubChem (CID 159512605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).