2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate

C27H37N6O7P — CID 164978803

About 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 164978803) has the molecular formula C27H37N6O7P and a molecular weight of 588.60 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 164978803
• Molecular Formula: C27H37N6O7P
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.25
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(Oc1ccccc1)OC1C[C@H](n2cnc3c(N)nc(C4CC4)nc32)O[C@@H]1CO)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C27H37N6O7P/c1-16(26(35)37-14-27(2,3)4)32-41(36,39-18-8-6-5-7-9-18)40-19-12-21(38-20(19)13-34)33-15-29-22-23(28)30-24(17-10-11-17)31-25(22)33/h5-9,15-17,19-21,34H,10-14H2,1-4H3,(H,32,36)(H2,28,30,31)/t16-,19?,20+,21+,41?/m0/s1
• InChIKey: FEELCFAJPLUFKE-QTCOEBGLSA-N
• XLogP: 3.71
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 164978803) is 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1ccccc1)OC1C[C@H](n2cnc3c(N)nc(C4CC4)nc32)O[C@@H]1CO)C(=O)OCC(C)(C)C.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is FEELCFAJPLUFKE-QTCOEBGLSA-N. The full InChI is InChI=1S/C27H37N6O7P/c1-16(26(35)37-14-27(2,3)4)32-41(36,39-18-8-6-5-7-9-18)40-19-12-21(38-20(19)13-34)33-15-29-22-23(28)30-24(17-10-11-17)31-25(22)33/h5-9,15-17,19-21,34H,10-14H2,1-4H3,(H,32,36)(H2,28,30,31)/t16-,19?,20+,21+,41?/m0/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 588.60 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-cyclopropylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 164978803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).