[2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate

C72H78N9O23P — CID 159118166

About [2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate

[2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate (PubChem CID 159118166) has the molecular formula C72H78N9O23P and a molecular weight of 1468.43 g/mol. Its IUPAC name is [2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate.

Molecular Properties

• Compound Name: [2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
• PubChem CID: 159118166
• Molecular Formula: C72H78N9O23P
• Molecular Weight: 1468.43 g/mol
• Exact Mass: 1467.49
• IUPAC Name: [2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
• SMILES: Cc1cc(C(=O)OCC(=O)OC2CC(n3ccc(CC(=O)c4ccccc4)nc3=O)OC2CO)cc(C)c1C.Cc1cc(C(=O)OCC(=O)OC2CC(n3ccc(CC(=O)c4ccccc4)nc3=O)OC2COP(=O)(O)OC2CC(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)OC2CO)cc(C)c1C
• InChI: InChI=1S/C43H48N7O15P.C29H30N2O8/c1-22(2)39(54)47-42-46-38-37(40(55)48-42)44-21-50(38)35-17-31(32(18-51)62-35)65-66(58,59)61-19-33-30(64-36(53)20-60-41(56)27-13-23(3)25(5)24(4)14-27)16-34(63-33)49-12-11-28(45-43(49)57)15-29(52)26-9-7-6-8-10-26;1-17-11-21(12-18(2)19(17)3)28(35)37-16-27(34)39-24-14-26(38-25(24)15-32)31-10-9-22(30-29(31)36)13-23(33)20-7-5-4-6-8-20/h6-14,21-22,30-35,51H,15-20H2,1-5H3,(H,58,59)(H2,46,47,48,54,55);4-12,24-26,32H,13-16H2,1-3H3
• InChIKey: KFIQFMRFGGKFHA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 425.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.43
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate (CID 159118166) is [2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate.

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

The canonical SMILES for [2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate is Cc1cc(C(=O)OCC(=O)OC2CC(n3ccc(CC(=O)c4ccccc4)nc3=O)OC2CO)cc(C)c1C.Cc1cc(C(=O)OCC(=O)OC2CC(n3ccc(CC(=O)c4ccccc4)nc3=O)OC2COP(=O)(O)OC2CC(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)OC2CO)cc(C)c1C.

What is the InChIKey of [2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate?

The InChIKey is KFIQFMRFGGKFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N7O15P.C29H30N2O8/c1-22(2)39(54)47-42-46-38-37(40(55)48-42)44-21-50(38)35-17-31(32(18-51)62-35)65-66(58,59)61-19-33-30(64-36(53)20-60-41(56)27-13-23(3)25(5)24(4)14-27)16-34(63-33)49-12-11-28(45-43(49)57)15-29(52)26-9-7-6-8-10-26;1-17-11-21(12-18(2)19(17)3)28(35)37-16-27(34)39-24-14-26(38-25(24)15-32)31-10-9-22(30-29(31)36)13-23(33)20-7-5-4-6-8-20/h6-14,21-22,30-35,51H,15-20H2,1-5H3,(H,58,59)(H2,46,47,48,54,55);4-12,24-26,32H,13-16H2,1-3H3.

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

[2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate has a molecular weight of 1468.43 g/mol, XLogP of 5.80, 26 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate is sourced from PubChem (CID 159118166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).