[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate

C39H39N2O11P — CID 14778879

About [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate

[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 14778879) has the molecular formula C39H39N2O11P and a molecular weight of 742.72 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 14778879
• Molecular Formula: C39H39N2O11P
• Molecular Weight: 742.72 g/mol
• Exact Mass: 742.23
• IUPAC Name: [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)n(C(=O)c4ccccc4)c3=O)C[C@@H]2OP(=O)(O)OC)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H39N2O11P/c1-26-24-40(38(44)41(36(26)42)37(43)27-11-7-5-8-12-27)35-23-33(52-53(45,46)49-4)34(51-35)25-50-39(28-13-9-6-10-14-28,29-15-19-31(47-2)20-16-29)30-17-21-32(48-3)22-18-30/h5-22,24,33-35H,23,25H2,1-4H3,(H,45,46)/t33-,34+,35+/m0/s1
• InChIKey: JRGOWJDPEVZDQB-BMPTZRATSA-N
• XLogP: 5.45
• TPSA: 153.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate (CID 14778879) is [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)n(C(=O)c4ccccc4)c3=O)C[C@@H]2OP(=O)(O)OC)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate?

The InChIKey is JRGOWJDPEVZDQB-BMPTZRATSA-N. The full InChI is InChI=1S/C39H39N2O11P/c1-26-24-40(38(44)41(36(26)42)37(43)27-11-7-5-8-12-27)35-23-33(52-53(45,46)49-4)34(51-35)25-50-39(28-13-9-6-10-14-28,29-15-19-31(47-2)20-16-29)30-17-21-32(48-3)22-18-30/h5-22,24,33-35H,23,25H2,1-4H3,(H,45,46)/t33-,34+,35+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate?

[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 742.72 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 14778879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).