2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C32H41F2N6O7P — CID 157088963

About 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 157088963) has the molecular formula C32H41F2N6O7P and a molecular weight of 690.69 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 157088963
• Molecular Formula: C32H41F2N6O7P
• Molecular Weight: 690.69 g/mol
• Exact Mass: 690.27
• IUPAC Name: 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: Cc1nc(N(C)C)c2ncn([C@@H]3O[C@](F)(CO[P@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc4cccc5ccccc45)[C@@H](O)[C@@]3(C)F)c2n1
• InChI: InChI=1S/C32H41F2N6O7P/c1-19(27(41)44-16-30(3,4)5)38-48(43,47-23-15-11-13-21-12-9-10-14-22(21)23)45-17-32(34)28(42)31(6,33)29(46-32)40-18-35-24-25(39(7)8)36-20(2)37-26(24)40/h9-15,18-19,28-29,42H,16-17H2,1-8H3,(H,38,43)/t19-,28+,29-,31-,32-,48-/m1/s1
• InChIKey: SOLQUCHHMCXPEH-UGCCEJIBSA-N
• XLogP: 5.41
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.69
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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 (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 157088963) is 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is Cc1nc(N(C)C)c2ncn([C@@H]3O[C@](F)(CO[P@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc4cccc5ccccc45)[C@@H](O)[C@@]3(C)F)c2n1.

What is the InChIKey of 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is SOLQUCHHMCXPEH-UGCCEJIBSA-N. The full InChI is InChI=1S/C32H41F2N6O7P/c1-19(27(41)44-16-30(3,4)5)38-48(43,47-23-15-11-13-21-12-9-10-14-22(21)23)45-17-32(34)28(42)31(6,33)29(46-32)40-18-35-24-25(39(7)8)36-20(2)37-26(24)40/h9-15,18-19,28-29,42H,16-17H2,1-8H3,(H,38,43)/t19-,28+,29-,31-,32-,48-/m1/s1.

What are the key properties of 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 690.69 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 157088963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).