cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate

C22H33F2N6O8P — CID 118672994

About cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate (PubChem CID 118672994) has the molecular formula C22H33F2N6O8P and a molecular weight of 578.51 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate
• PubChem CID: 118672994
• Molecular Formula: C22H33F2N6O8P
• Molecular Weight: 578.51 g/mol
• Exact Mass: 578.21
• IUPAC Name: cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(OO[P@](C)(=O)N[C@@H](C)C(=O)OC2CCCCC2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C22H33F2N6O8P/c1-5-34-16-14-15(27-20(25)28-16)30(11-26-14)19-21(3,23)18(32)22(24,36-19)37-38-39(4,33)29-12(2)17(31)35-13-9-7-6-8-10-13/h11-13,18-19,32H,5-10H2,1-4H3,(H,29,33)(H2,25,27,28)/t12-,18-,19+,21+,22-,39-/m0/s1
• InChIKey: ACWLBKXDDOQECE-WEBRZPCZSA-N
• XLogP: 2.67
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate (CID 118672994) is cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate.

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

The canonical SMILES for cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(OO[P@](C)(=O)N[C@@H](C)C(=O)OC2CCCCC2)[C@@H](O)[C@@]1(C)F.

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

The InChIKey is ACWLBKXDDOQECE-WEBRZPCZSA-N. The full InChI is InChI=1S/C22H33F2N6O8P/c1-5-34-16-14-15(27-20(25)28-16)30(11-26-14)19-21(3,23)18(32)22(24,36-19)37-38-39(4,33)29-12(2)17(31)35-13-9-7-6-8-10-13/h11-13,18-19,32H,5-10H2,1-4H3,(H,29,33)(H2,25,27,28)/t12-,18-,19+,21+,22-,39-/m0/s1.

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

cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate has a molecular weight of 578.51 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 118672994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).