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

C26H35F2N6O7P — CID 158110903

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

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158110903) has the molecular formula C26H35F2N6O7P and a molecular weight of 612.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158110903
• Molecular Formula: C26H35F2N6O7P
• Molecular Weight: 612.57 g/mol
• Exact Mass: 612.23
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCNc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C26H35F2N6O7P/c1-7-29-20-19-21(32-17(5)31-20)34(14-30-19)24-25(6,27)23(36)26(28,40-24)13-38-42(37,41-18-11-9-8-10-12-18)33-16(4)22(35)39-15(2)3/h8-12,14-16,23-24,36H,7,13H2,1-6H3,(H,33,37)(H,29,31,32)/t16-,23-,24+,25+,26+,42-/m0/s1
• InChIKey: HLWKQRCEVQDDRS-VOVOAURVSA-N
• XLogP: 3.98
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.57
LogP ≤ 5	3.98
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 propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158110903) is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCNc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

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

The InChIKey is HLWKQRCEVQDDRS-VOVOAURVSA-N. The full InChI is InChI=1S/C26H35F2N6O7P/c1-7-29-20-19-21(32-17(5)31-20)34(14-30-19)24-25(6,27)23(36)26(28,40-24)13-38-42(37,41-18-11-9-8-10-12-18)33-16(4)22(35)39-15(2)3/h8-12,14-16,23-24,36H,7,13H2,1-6H3,(H,33,37)(H,29,31,32)/t16-,23-,24+,25+,26+,42-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 612.57 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158110903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).