cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate

C28H39F2N6O8P — CID 144654123

About cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 144654123) has the molecular formula C28H39F2N6O8P and a molecular weight of 656.62 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144654123
• Molecular Formula: C28H39F2N6O8P
• Molecular Weight: 656.62 g/mol
• Exact Mass: 656.25
• IUPAC Name: cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@](C)(F)[C@H](O)[C@@](F)(COP(=O)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1)OC
• InChI: InChI=1S/C28H39F2N6O8P/c1-5-41-23-21-22(33-26(31)34-23)36(17-32-21)27(3,29)25(38)28(30,40-4)16-42-45(39,44-20-14-10-7-11-15-20)35-18(2)24(37)43-19-12-8-6-9-13-19/h7,10-11,14-15,17-19,25,38H,5-6,8-9,12-13,16H2,1-4H3,(H,35,39)(H2,31,33,34)/t18?,25-,27-,28+,45?/m0/s1
• InChIKey: GAXKCSPBLLEMQD-CDXVYULRSA-N
• XLogP: 4.18
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.62
LogP ≤ 5	4.18
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 cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate (CID 144654123) is cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@](C)(F)[C@H](O)[C@@](F)(COP(=O)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1)OC.

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

The InChIKey is GAXKCSPBLLEMQD-CDXVYULRSA-N. The full InChI is InChI=1S/C28H39F2N6O8P/c1-5-41-23-21-22(33-26(31)34-23)36(17-32-21)27(3,29)25(38)28(30,40-4)16-42-45(39,44-20-14-10-7-11-15-20)35-18(2)24(37)43-19-12-8-6-9-13-19/h7,10-11,14-15,17-19,25,38H,5-6,8-9,12-13,16H2,1-4H3,(H,35,39)(H2,31,33,34)/t18?,25-,27-,28+,45?/m0/s1.

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

cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 656.62 g/mol, XLogP of 4.18, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144654123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).