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

C30H36F2N7O6PS — CID 138647551

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

2,2-dimethylpropyl (2S)-2-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 138647551) has the molecular formula C30H36F2N7O6PS and a molecular weight of 691.70 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 138647551
• Molecular Formula: C30H36F2N7O6PS
• Molecular Weight: 691.70 g/mol
• Exact Mass: 691.22
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: CNc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(F)C(O[P@@](=S)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3cccc4ccccc34)[C@]2(O)[C@@]1(C)F
• InChI: InChI=1S/C30H36F2N7O6PS/c1-16(23(40)42-14-27(2,3)4)38-46(47,44-19-13-9-11-17-10-7-8-12-18(17)19)45-24-29(41)28(5,31)25(43-30(24,29)32)39-15-35-20-21(34-6)36-26(33)37-22(20)39/h7-13,15-16,24-25,41H,14H2,1-6H3,(H,38,47)(H3,33,34,36,37)/t16-,24?,25+,28-,29-,30+,46+/m0/s1
• InChIKey: HNYXKPDCHXITTA-QHPMKTCASA-N
• XLogP: 4.53
• TPSA: 167.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
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-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 138647551) is 2,2-dimethylpropyl (2S)-2-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(F)C(O[P@@](=S)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3cccc4ccccc34)[C@]2(O)[C@@]1(C)F.

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

The InChIKey is HNYXKPDCHXITTA-QHPMKTCASA-N. The full InChI is InChI=1S/C30H36F2N7O6PS/c1-16(23(40)42-14-27(2,3)4)38-46(47,44-19-13-9-11-17-10-7-8-12-18(17)19)45-24-29(41)28(5,31)25(43-30(24,29)32)39-15-35-20-21(34-6)36-26(33)37-22(20)39/h7-13,15-16,24-25,41H,14H2,1-6H3,(H,38,47)(H3,33,34,36,37)/t16-,24?,25+,28-,29-,30+,46+/m0/s1.

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

2,2-dimethylpropyl (2S)-2-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 691.70 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 138647551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).