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

C25H30N7O6P — CID 166711688

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

methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166711688) has the molecular formula C25H30N7O6P and a molecular weight of 555.53 g/mol. Its IUPAC name is methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166711688
• Molecular Formula: C25H30N7O6P
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.20
• IUPAC Name: methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@H]1C[C@@H](COP(=O)(N[C@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC3CC3)nc(N)nc21
• InChI: InChI=1S/C25H30N7O6P/c1-4-16-12-19(13-36-39(34,31-15(2)24(33)35-3)38-18-8-6-5-7-9-18)37-23(16)32-14-27-20-21(28-17-10-11-17)29-25(26)30-22(20)32/h1,5-9,14-17,19,23H,10-13H2,2-3H3,(H,31,34)(H3,26,28,29,30)/t15-,16+,19+,23-,39?/m1/s1
• InChIKey: WXSZIEDOFABYTM-WBAUQMPFSA-N
• XLogP: 2.87
• TPSA: 164.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	2.87
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-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166711688) is methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@H]1C[C@@H](COP(=O)(N[C@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC3CC3)nc(N)nc21.

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

The InChIKey is WXSZIEDOFABYTM-WBAUQMPFSA-N. The full InChI is InChI=1S/C25H30N7O6P/c1-4-16-12-19(13-36-39(34,31-15(2)24(33)35-3)38-18-8-6-5-7-9-18)37-23(16)32-14-27-20-21(28-17-10-11-17)29-25(26)30-22(20)32/h1,5-9,14-17,19,23H,10-13H2,2-3H3,(H,31,34)(H3,26,28,29,30)/t15-,16+,19+,23-,39?/m1/s1.

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

methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 555.53 g/mol, XLogP of 2.87, 11 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-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166711688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).