3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate

C25H29N3O9 — CID 89145041

About 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate

3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (PubChem CID 89145041) has the molecular formula C25H29N3O9 and a molecular weight of 515.52 g/mol. Its IUPAC name is 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.

Molecular Properties

• Compound Name: 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
• PubChem CID: 89145041
• Molecular Formula: C25H29N3O9
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.19
• IUPAC Name: 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
• SMILES: COc1cc(OC)nc(O[C@H](C(=O)OCCCON(O)O)C(OC)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C25H29N3O9/c1-32-20-17-21(33-2)27-24(26-20)37-22(23(29)35-15-10-16-36-28(30)31)25(34-3,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,22,30-31H,10,15-16H2,1-3H3/t22-/m1/s1
• InChIKey: MQISEEPTPCXLKW-JOCHJYFZSA-N
• XLogP: 2.78
• TPSA: 141.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?

The IUPAC name of 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (CID 89145041) is 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.

What is the SMILES notation for 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?

The canonical SMILES for 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is COc1cc(OC)nc(O[C@H](C(=O)OCCCON(O)O)C(OC)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?

The InChIKey is MQISEEPTPCXLKW-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O9/c1-32-20-17-21(33-2)27-24(26-20)37-22(23(29)35-15-10-16-36-28(30)31)25(34-3,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,22,30-31H,10,15-16H2,1-3H3/t22-/m1/s1.

What are the key properties of 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?

3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate has a molecular weight of 515.52 g/mol, XLogP of 2.78, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dihydroxyamino)oxypropyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is sourced from PubChem (CID 89145041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).