[(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate

C47H53N4O16P — CID 101199068

About [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate

[(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 101199068) has the molecular formula C47H53N4O16P and a molecular weight of 960.93 g/mol. Its IUPAC name is [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
• PubChem CID: 101199068
• Molecular Formula: C47H53N4O16P
• Molecular Weight: 960.93 g/mol
• Exact Mass: 960.32
• IUPAC Name: [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(CO)OC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H53N4O16P/c1-28-23-50(45(57)48-43(28)55)40-21-36(66-42(54)20-11-30(3)53)39(65-40)26-63-68(59,27-52)67-37-22-41(51-24-29(2)44(56)49-46(51)58)64-38(37)25-62-47(31-9-7-6-8-10-31,32-12-16-34(60-4)17-13-32)33-14-18-35(61-5)19-15-33/h6-10,12-19,23-24,36-41,52H,11,20-22,25-27H2,1-5H3,(H,48,55,57)(H,49,56,58)/t36-,37-,38+,39+,40-,41-,68?/m0/s1
• InChIKey: QKWCFNFKYYEZFW-OPXSARCISA-N
• XLogP: 4.13
• TPSA: 255.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.93
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate (CID 101199068) is [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate is COc1ccc(C(OC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(CO)OC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?

The InChIKey is QKWCFNFKYYEZFW-OPXSARCISA-N. The full InChI is InChI=1S/C47H53N4O16P/c1-28-23-50(45(57)48-43(28)55)40-21-36(66-42(54)20-11-30(3)53)39(65-40)26-63-68(59,27-52)67-37-22-41(51-24-29(2)44(56)49-46(51)58)64-38(37)25-62-47(31-9-7-6-8-10-31,32-12-16-34(60-4)17-13-32)33-14-18-35(61-5)19-15-33/h6-10,12-19,23-24,36-41,52H,11,20-22,25-27H2,1-5H3,(H,48,55,57)(H,49,56,58)/t36-,37-,38+,39+,40-,41-,68?/m0/s1.

What are the key properties of [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?

[(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 960.93 g/mol, XLogP of 4.13, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 101199068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).