2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

C29H37N8O5PS — CID 166711901

About 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 166711901) has the molecular formula C29H37N8O5PS and a molecular weight of 640.71 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 166711901
• Molecular Formula: C29H37N8O5PS
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.23
• IUPAC Name: 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: [H]/N=C1\C[C@@H](CO[P@](=S)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)O[C@H]1n1cnc2c(NC)nc(N)nc21
• InChI: InChI=1S/C29H37N8O5PS/c1-17(27(38)39-15-29(2,3)4)36-43(44,42-22-12-8-10-18-9-6-7-11-20(18)22)40-14-19-13-21(30)26(41-19)37-16-33-23-24(32-5)34-28(31)35-25(23)37/h6-12,16-17,19,26,30H,13-15H2,1-5H3,(H,36,44)(H3,31,32,34,35)/b30-21+/t17-,19+,26-,43-/m1/s1
• InChIKey: TWCXNWIRTDDXHL-JUOAYTDZSA-N
• XLogP: 4.80
• TPSA: 171.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 166711901) is 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is [H]/N=C1\C[C@@H](CO[P@](=S)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)O[C@H]1n1cnc2c(NC)nc(N)nc21.

What is the InChIKey of 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The InChIKey is TWCXNWIRTDDXHL-JUOAYTDZSA-N. The full InChI is InChI=1S/C29H37N8O5PS/c1-17(27(38)39-15-29(2,3)4)36-43(44,42-22-12-8-10-18-9-6-7-11-20(18)22)40-14-19-13-21(30)26(41-19)37-16-33-23-24(32-5)34-28(31)35-25(23)37/h6-12,16-17,19,26,30H,13-15H2,1-5H3,(H,36,44)(H3,31,32,34,35)/b30-21+/t17-,19+,26-,43-/m1/s1.

What are the key properties of 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 640.71 g/mol, XLogP of 4.80, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 166711901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).