2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C31H39F2N6O7P — CID 159878437

About 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 159878437) has the molecular formula C31H39F2N6O7P and a molecular weight of 676.66 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 159878437
• Molecular Formula: C31H39F2N6O7P
• Molecular Weight: 676.66 g/mol
• Exact Mass: 676.26
• IUPAC Name: 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CNc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C31H39F2N6O7P/c1-18(26(40)43-15-29(3,4)5)38-47(42,46-22-14-10-12-20-11-8-9-13-21(20)22)44-16-31(33)27(41)30(6,32)28(45-31)39-17-35-23-24(34-7)36-19(2)37-25(23)39/h8-14,17-18,27-28,41H,15-16H2,1-7H3,(H,38,42)(H,34,36,37)/t18-,27+,28-,30-,31-,47?/m1/s1
• InChIKey: SFDRECBBZQAEHF-PHRUAYHISA-N
• XLogP: 5.38
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.66
LogP ≤ 5	5.38
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-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 159878437) is 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CNc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F.

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

The InChIKey is SFDRECBBZQAEHF-PHRUAYHISA-N. The full InChI is InChI=1S/C31H39F2N6O7P/c1-18(26(40)43-15-29(3,4)5)38-47(42,46-22-14-10-12-20-11-8-9-13-21(20)22)44-16-31(33)27(41)30(6,32)28(45-31)39-17-35-23-24(34-7)36-19(2)37-25(23)39/h8-14,17-18,27-28,41H,15-16H2,1-7H3,(H,38,42)(H,34,36,37)/t18-,27+,28-,30-,31-,47?/m1/s1.

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

2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 676.66 g/mol, XLogP of 5.38, 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-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159878437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).