[2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate

C57H60N9O16PS — CID 163057780

About [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate

[2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 163057780) has the molecular formula C57H60N9O16PS and a molecular weight of 1190.19 g/mol. Its IUPAC name is [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
• PubChem CID: 163057780
• Molecular Formula: C57H60N9O16PS
• Molecular Weight: 1190.19 g/mol
• Exact Mass: 1189.36
• IUPAC Name: [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
• SMILES: COc1ccc(C(OCC2OC(n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)c5ccsc5)nc43)CC2OP(OCCC#N)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OC(=O)CCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C57H60N9O16PS/c1-34-29-65(56(73)64-52(34)70)47-27-42(81-49(69)20-11-35(2)67)45(80-47)31-78-83(77-25-8-23-58)82-43-28-48(66-33-60-50-51(66)62-55(63-54(50)72)61-46(68)21-24-59-53(71)36-22-26-84-32-36)79-44(43)30-76-57(37-9-6-5-7-10-37,38-12-16-40(74-3)17-13-38)39-14-18-41(75-4)19-15-39/h5-7,9-10,12-19,22,26,29,32-33,42-45,47-48H,8,11,20-21,24-25,27-28,30-31H2,1-4H3,(H,59,71)(H,64,70,73)(H2,61,62,63,68,72)
• InChIKey: XNRIWEJPLGQEHJ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 317.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.19
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
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 [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate (CID 163057780) is [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?

The canonical SMILES for [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate is COc1ccc(C(OCC2OC(n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)c5ccsc5)nc43)CC2OP(OCCC#N)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OC(=O)CCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?

The InChIKey is XNRIWEJPLGQEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N9O16PS/c1-34-29-65(56(73)64-52(34)70)47-27-42(81-49(69)20-11-35(2)67)45(80-47)31-78-83(77-25-8-23-58)82-43-28-48(66-33-60-50-51(66)62-55(63-54(50)72)61-46(68)21-24-59-53(71)36-22-26-84-32-36)79-44(43)30-76-57(37-9-6-5-7-10-37,38-12-16-40(74-3)17-13-38)39-14-18-41(75-4)19-15-39/h5-7,9-10,12-19,22,26,29,32-33,42-45,47-48H,8,11,20-21,24-25,27-28,30-31H2,1-4H3,(H,59,71)(H,64,70,73)(H2,61,62,63,68,72).

What are the key properties of [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?

[2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 1190.19 g/mol, XLogP of 6.24, 27 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 163057780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).