methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C23H28N7O5PS — CID 166711698

About methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 166711698) has the molecular formula C23H28N7O5PS and a molecular weight of 545.56 g/mol. Its IUPAC name is methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 166711698
• Molecular Formula: C23H28N7O5PS
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.16
• IUPAC Name: methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: C#C[C@H]1C[C@@H](CO[P@@](=S)(N[C@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(N)nc21
• InChI: InChI=1S/C23H28N7O5PS/c1-5-15-11-17(34-21(15)30-13-26-18-19(25-3)27-23(24)28-20(18)30)12-33-36(37,29-14(2)22(31)32-4)35-16-9-7-6-8-10-16/h1,6-10,13-15,17,21H,11-12H2,2-4H3,(H,29,37)(H3,24,25,27,28)/t14-,15+,17+,21-,36+/m1/s1
• InChIKey: QKHKOWIYJKKBBF-LERKVVMDSA-N
• XLogP: 2.46
• TPSA: 147.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 166711698) is methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is C#C[C@H]1C[C@@H](CO[P@@](=S)(N[C@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(N)nc21.

What is the InChIKey of methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is QKHKOWIYJKKBBF-LERKVVMDSA-N. The full InChI is InChI=1S/C23H28N7O5PS/c1-5-15-11-17(34-21(15)30-13-26-18-19(25-3)27-23(24)28-20(18)30)12-33-36(37,29-14(2)22(31)32-4)35-16-9-7-6-8-10-16/h1,6-10,13-15,17,21H,11-12H2,2-4H3,(H,29,37)(H3,24,25,27,28)/t14-,15+,17+,21-,36+/m1/s1.

What are the key properties of methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 545.56 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 166711698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).