[(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate

C23H37N2O11P — CID 10626441

About [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10626441) has the molecular formula C23H37N2O11P and a molecular weight of 548.53 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 10626441
• Molecular Formula: C23H37N2O11P
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.21
• IUPAC Name: [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CCOP(=O)(OCC)O[C@H]1[C@@H](OC2CCCCO2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)C(C)(C)C
• InChI: InChI=1S/C23H37N2O11P/c1-6-32-37(29,33-7-2)36-18-15(14-31-21(27)23(3,4)5)34-20(25-12-11-16(26)24-22(25)28)19(18)35-17-10-8-9-13-30-17/h11-12,15,17-20H,6-10,13-14H2,1-5H3,(H,24,26,28)/t15-,17?,18-,19-,20-/m1/s1
• InChIKey: AOUVCFVWOJBGOL-AVALQCPYSA-N
• XLogP: 2.50
• TPSA: 153.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 10626441) is [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate is CCOP(=O)(OCC)O[C@H]1[C@@H](OC2CCCCO2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is AOUVCFVWOJBGOL-AVALQCPYSA-N. The full InChI is InChI=1S/C23H37N2O11P/c1-6-32-37(29,33-7-2)36-18-15(14-31-21(27)23(3,4)5)34-20(25-12-11-16(26)24-22(25)28)19(18)35-17-10-8-9-13-30-17/h11-12,15,17-20H,6-10,13-14H2,1-5H3,(H,24,26,28)/t15-,17?,18-,19-,20-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 548.53 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10626441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).