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

C37H37N2O10P — CID 10898094

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

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate (PubChem CID 10898094) has the molecular formula C37H37N2O10P and a molecular weight of 700.68 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate
• PubChem CID: 10898094
• Molecular Formula: C37H37N2O10P
• Molecular Weight: 700.68 g/mol
• Exact Mass: 700.22
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)Oc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H37N2O10P/c1-25-23-39(36(41)38-35(25)40)34-22-32(49-50(42,43)48-31-12-8-5-9-13-31)33(47-34)24-46-37(26-10-6-4-7-11-26,27-14-18-29(44-2)19-15-27)28-16-20-30(45-3)21-17-28/h4-21,23,32-34H,22,24H2,1-3H3,(H,42,43)(H,38,40,41)/t32-,33+,34+/m0/s1
• InChIKey: DLKSKNOCPCYSRB-LBFZIJHGSA-N
• XLogP: 5.72
• TPSA: 147.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.68
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate (CID 10898094) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)Oc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is DLKSKNOCPCYSRB-LBFZIJHGSA-N. The full InChI is InChI=1S/C37H37N2O10P/c1-25-23-39(36(41)38-35(25)40)34-22-32(49-50(42,43)48-31-12-8-5-9-13-31)33(47-34)24-46-37(26-10-6-4-7-11-26,27-14-18-29(44-2)19-15-27)28-16-20-30(45-3)21-17-28/h4-21,23,32-34H,22,24H2,1-3H3,(H,42,43)(H,38,40,41)/t32-,33+,34+/m0/s1.

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

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate has a molecular weight of 700.68 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate is sourced from PubChem (CID 10898094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).