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

C24H30N7O6P — CID 166877398

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

methyl (2S)-2-[[[(2S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166877398) has the molecular formula C24H30N7O6P and a molecular weight of 543.52 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166877398
• Molecular Formula: C24H30N7O6P
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.20
• IUPAC Name: methyl (2S)-2-[[[(2S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@H]1C[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(N(C)C)nc(N)nc21
• InChI: InChI=1S/C24H30N7O6P/c1-6-16-12-18(36-22(16)31-14-26-19-20(30(3)4)27-24(25)28-21(19)31)13-35-38(33,29-15(2)23(32)34-5)37-17-10-8-7-9-11-17/h1,7-11,14-16,18,22H,12-13H2,2-5H3,(H,29,33)(H2,25,27,28)/t15-,16-,18-,22+,38+/m0/s1
• InChIKey: DXDRIKWZPAWQBH-FWNXQQRASA-N
• XLogP: 2.37
• TPSA: 155.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
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 (2S)-2-[[[(2S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166877398) is methyl (2S)-2-[[[(2S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is DXDRIKWZPAWQBH-FWNXQQRASA-N. The full InChI is InChI=1S/C24H30N7O6P/c1-6-16-12-18(36-22(16)31-14-26-19-20(30(3)4)27-24(25)28-21(19)31)13-35-38(33,29-15(2)23(32)34-5)37-17-10-8-7-9-11-17/h1,7-11,14-16,18,22H,12-13H2,2-5H3,(H,29,33)(H2,25,27,28)/t15-,16-,18-,22+,38+/m0/s1.

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

methyl (2S)-2-[[[(2S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 543.52 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166877398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).