[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

C38H55F2N10O5P — CID 15955594

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 15955594) has the molecular formula C38H55F2N10O5P and a molecular weight of 800.89 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• PubChem CID: 15955594
• Molecular Formula: C38H55F2N10O5P
• Molecular Weight: 800.89 g/mol
• Exact Mass: 800.41
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C29H41F2N5O.C9H14N5O4P/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t23-,24+,25?,26-;6-/m01/s1
• InChIKey: OOQLCYZHAZZUET-CVKLDYEBSA-N
• XLogP: 5.90
• TPSA: 199.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.89
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
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 [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (CID 15955594) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The InChIKey is OOQLCYZHAZZUET-CVKLDYEBSA-N. The full InChI is InChI=1S/C29H41F2N5O.C9H14N5O4P/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t23-,24+,25?,26-;6-/m01/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 800.89 g/mol, XLogP of 5.90, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 15955594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).