propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate

C22H32N3O9PS — CID 167036374

About propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 167036374) has the molecular formula C22H32N3O9PS and a molecular weight of 545.55 g/mol. Its IUPAC name is propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 167036374
• Molecular Formula: C22H32N3O9PS
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.16
• IUPAC Name: propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1)[C@H](O)C(C)(O)n1ccc(=O)[nH]c1=S
• InChI: InChI=1S/C22H32N3O9PS/c1-14(2)33-20(28)15(3)24-35(30,34-16-9-7-6-8-10-16)32-13-17(31-5)19(27)22(4,29)25-12-11-18(26)23-21(25)36/h6-12,14-15,17,19,27,29H,13H2,1-5H3,(H,24,30)(H,23,26,36)/t15?,17?,19-,22?,35?/m0/s1
• InChIKey: HZOYDRUXFKLBFR-AJNPKQFWSA-N
• XLogP: 2.08
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate (CID 167036374) is propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate is COC(COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1)[C@H](O)C(C)(O)n1ccc(=O)[nH]c1=S.

What is the InChIKey of propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is HZOYDRUXFKLBFR-AJNPKQFWSA-N. The full InChI is InChI=1S/C22H32N3O9PS/c1-14(2)33-20(28)15(3)24-35(30,34-16-9-7-6-8-10-16)32-13-17(31-5)19(27)22(4,29)25-12-11-18(26)23-21(25)36/h6-12,14-15,17,19,27,29H,13H2,1-5H3,(H,24,30)(H,23,26,36)/t15?,17?,19-,22?,35?/m0/s1.

What are the key properties of propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 545.55 g/mol, XLogP of 2.08, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167036374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).