(4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

C31H48F4N7O6P — CID 164738058

About (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

(4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 164738058) has the molecular formula C31H48F4N7O6P and a molecular weight of 721.73 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 164738058
• Molecular Formula: C31H48F4N7O6P
• Molecular Weight: 721.73 g/mol
• Exact Mass: 721.33
• IUPAC Name: (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C)(C)C(=O)OCC1CCC(F)(F)CC1)NC(C)(C)C(=O)OCC1CCC(F)(F)CC1
• InChI: InChI=1S/C31H48F4N7O6P/c1-20(14-42-18-39-23-24(36)37-17-38-25(23)42)48-19-49(45,40-28(2,3)26(43)46-15-21-6-10-30(32,33)11-7-21)41-29(4,5)27(44)47-16-22-8-12-31(34,35)13-9-22/h17-18,20-22H,6-16,19H2,1-5H3,(H2,36,37,38)(H2,40,41,45)/t20-/m1/s1
• InChIKey: XDUWTZOSTXKVSY-HXUWFJFHSA-N
• XLogP: 5.44
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.73
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (CID 164738058) is (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C)(C)C(=O)OCC1CCC(F)(F)CC1)NC(C)(C)C(=O)OCC1CCC(F)(F)CC1.

What is the InChIKey of (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is XDUWTZOSTXKVSY-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H48F4N7O6P/c1-20(14-42-18-39-23-24(36)37-17-38-25(23)42)48-19-49(45,40-28(2,3)26(43)46-15-21-6-10-30(32,33)11-7-21)41-29(4,5)27(44)47-16-22-8-12-31(34,35)13-9-22/h17-18,20-22H,6-16,19H2,1-5H3,(H2,36,37,38)(H2,40,41,45)/t20-/m1/s1.

What are the key properties of (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

(4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 721.73 g/mol, XLogP of 5.44, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 164738058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).