3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C31H37N2O8PS — CID 155671896

About 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione

3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155671896) has the molecular formula C31H37N2O8PS and a molecular weight of 628.68 g/mol. Its IUPAC name is 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 155671896
• Molecular Formula: C31H37N2O8PS
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.20
• IUPAC Name: 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCOP(=O)(OCC)c1ccc(-n2c(=O)c3c(C)csc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)cc1
• InChI: InChI=1S/C31H37N2O8PS/c1-5-39-42(36,40-6-2)24-13-11-22(12-14-24)33-29(34)28-21(3)20-43-30(28)32(31(33)35)19-27(41-23-15-17-38-18-16-23)25-9-7-8-10-26(25)37-4/h7-14,20,23,27H,5-6,15-19H2,1-4H3/t27-/m0/s1
• InChIKey: KXVFTOVNYCALKY-MHZLTWQESA-N
• XLogP: 5.36
• TPSA: 107.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 155671896) is 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione is CCOP(=O)(OCC)c1ccc(-n2c(=O)c3c(C)csc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)cc1.

What is the InChIKey of 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is KXVFTOVNYCALKY-MHZLTWQESA-N. The full InChI is InChI=1S/C31H37N2O8PS/c1-5-39-42(36,40-6-2)24-13-11-22(12-14-24)33-29(34)28-21(3)20-43-30(28)32(31(33)35)19-27(41-23-15-17-38-18-16-23)25-9-7-8-10-26(25)37-4/h7-14,20,23,27H,5-6,15-19H2,1-4H3/t27-/m0/s1.

What are the key properties of 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?

3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 628.68 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-diethoxyphosphorylphenyl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155671896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).