2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C31H39FN7O7P — CID 134225672

About 2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 134225672) has the molecular formula C31H39FN7O7P and a molecular weight of 671.67 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 134225672
• Molecular Formula: C31H39FN7O7P
• Molecular Weight: 671.67 g/mol
• Exact Mass: 671.26
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)OC1[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(N)nc43)[C@](C)(F)[C@@]12O)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C31H39FN7O7P/c1-17(26(40)43-15-29(2,3)4)37-47(42,45-20-14-10-12-18-11-8-9-13-19(18)20)46-23-22-31(23,41)30(5,32)27(44-22)39-16-34-21-24(38(6)7)35-28(33)36-25(21)39/h8-14,16-17,22-23,27,41H,15H2,1-7H3,(H,37,42)(H2,33,35,36)/t17-,22+,23?,27+,30-,31-,47+/m0/s1
• InChIKey: RUTNVYCQQPHIHD-VSTYYBLUSA-N
• XLogP: 4.14
• TPSA: 176.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 134225672) is 2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)OC1[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(N)nc43)[C@](C)(F)[C@@]12O)C(=O)OCC(C)(C)C.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is RUTNVYCQQPHIHD-VSTYYBLUSA-N. The full InChI is InChI=1S/C31H39FN7O7P/c1-17(26(40)43-15-29(2,3)4)37-47(42,45-20-14-10-12-18-11-8-9-13-19(18)20)46-23-22-31(23,41)30(5,32)27(44-22)39-16-34-21-24(38(6)7)35-28(33)36-25(21)39/h8-14,16-17,22-23,27,41H,15H2,1-7H3,(H,37,42)(H2,33,35,36)/t17-,22+,23?,27+,30-,31-,47+/m0/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 671.67 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134225672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).