hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

C31H52N7O6P — CID 162724833

About hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 162724833) has the molecular formula C31H52N7O6P and a molecular weight of 649.77 g/mol. Its IUPAC name is hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 162724833
• Molecular Formula: C31H52N7O6P
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.37
• IUPAC Name: hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCC12CCC(CC1)C2
• InChI: InChI=1S/C31H52N7O6P/c1-7-8-9-10-15-42-27(39)29(3,4)36-45(41,21-44-22(2)17-38-20-35-24-25(32)33-19-34-26(24)38)37-30(5,6)28(40)43-18-31-13-11-23(16-31)12-14-31/h19-20,22-23H,7-18,21H2,1-6H3,(H2,32,33,34)(H2,36,37,41)/t22-,23?,31?,45?/m1/s1
• InChIKey: VXRHBQVUQWYTKO-XOJJSTLJSA-N
• XLogP: 4.95
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (CID 162724833) is hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCC12CCC(CC1)C2.

What is the InChIKey of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is VXRHBQVUQWYTKO-XOJJSTLJSA-N. The full InChI is InChI=1S/C31H52N7O6P/c1-7-8-9-10-15-42-27(39)29(3,4)36-45(41,21-44-22(2)17-38-20-35-24-25(32)33-19-34-26(24)38)37-30(5,6)28(40)43-18-31-13-11-23(16-31)12-14-31/h19-20,22-23H,7-18,21H2,1-6H3,(H2,32,33,34)(H2,36,37,41)/t22-,23?,31?,45?/m1/s1.

What are the key properties of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 649.77 g/mol, XLogP of 4.95, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 162724833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).