2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H35F2N6O8P — CID 90251562

About 2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90251562) has the molecular formula C26H35F2N6O8P and a molecular weight of 628.57 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90251562
• Molecular Formula: C26H35F2N6O8P
• Molecular Weight: 628.57 g/mol
• Exact Mass: 628.22
• IUPAC Name: 2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C26H35F2N6O8P/c1-6-38-20-18-19(31-24(29)32-20)34(14-30-18)23-25(5,27)22(36)26(28,41-23)13-40-43(37,42-17-10-8-7-9-11-17)33-16(4)21(35)39-12-15(2)3/h7-11,14-16,22-23,36H,6,12-13H2,1-5H3,(H,33,37)(H2,29,31,32)/t16-,22-,23+,25+,26+,43?/m0/s1
• InChIKey: HVLXBRXXFNHWPD-KXLGIXJPSA-N
• XLogP: 3.47
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.57
LogP ≤ 5	3.47
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-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90251562) is 2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of 2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is HVLXBRXXFNHWPD-KXLGIXJPSA-N. The full InChI is InChI=1S/C26H35F2N6O8P/c1-6-38-20-18-19(31-24(29)32-20)34(14-30-18)23-25(5,27)22(36)26(28,41-23)13-40-43(37,42-17-10-8-7-9-11-17)33-16(4)21(35)39-12-15(2)3/h7-11,14-16,22-23,36H,6,12-13H2,1-5H3,(H,33,37)(H2,29,31,32)/t16-,22-,23+,25+,26+,43?/m0/s1.

What are the key properties of 2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 628.57 g/mol, XLogP of 3.47, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90251562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).