2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C30H37FN7O6P — CID 134176786

About 2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 134176786) has the molecular formula C30H37FN7O6P and a molecular weight of 641.64 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 134176786
• Molecular Formula: C30H37FN7O6P
• Molecular Weight: 641.64 g/mol
• Exact Mass: 641.25
• IUPAC Name: 2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CNc1nc(N)nc2c1ncn2C1=C(C)C[C@@](F)(COP(=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)O1
• InChI: InChI=1S/C30H37FN7O6P/c1-18-14-30(31,43-26(18)38-17-34-23-24(33-6)35-28(32)36-25(23)38)16-42-45(40,37-19(2)27(39)41-15-29(3,4)5)44-22-13-9-11-20-10-7-8-12-21(20)22/h7-13,17,19H,14-16H2,1-6H3,(H,37,40)(H3,32,33,35,36)/t19-,30+,45?/m1/s1
• InChIKey: GKCVCWMFFVGGII-GIYWMVCDSA-N
• XLogP: 5.65
• TPSA: 164.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.64
LogP ≤ 5	5.65
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 (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 134176786) is 2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CNc1nc(N)nc2c1ncn2C1=C(C)C[C@@](F)(COP(=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)O1.

What is the InChIKey of 2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is GKCVCWMFFVGGII-GIYWMVCDSA-N. The full InChI is InChI=1S/C30H37FN7O6P/c1-18-14-30(31,43-26(18)38-17-34-23-24(33-6)35-28(32)36-25(23)38)16-42-45(40,37-19(2)27(39)41-15-29(3,4)5)44-22-13-9-11-20-10-7-8-12-21(20)22/h7-13,17,19H,14-16H2,1-6H3,(H,37,40)(H3,32,33,35,36)/t19-,30+,45?/m1/s1.

What are the key properties of 2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 641.64 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134176786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).