hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate

C24H41N6O7P — CID 134816720

About hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate

hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 134816720) has the molecular formula C24H41N6O7P and a molecular weight of 556.60 g/mol. Its IUPAC name is hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 134816720
• Molecular Formula: C24H41N6O7P
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.28
• IUPAC Name: hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCC(=O)OC(C)C
• InChI: InChI=1S/C24H41N6O7P/c1-7-8-9-10-11-34-23(32)24(5,6)29-38(33,36-13-19(31)37-17(2)3)16-35-18(4)12-30-15-28-20-21(25)26-14-27-22(20)30/h14-15,17-18H,7-13,16H2,1-6H3,(H,29,33)(H2,25,26,27)/t18-,38?/m1/s1
• InChIKey: KBWCFMXHNHIITE-CSTFOYFXSA-N
• XLogP: 3.42
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate (CID 134816720) is hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate is CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCC(=O)OC(C)C.

What is the InChIKey of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate?

The InChIKey is KBWCFMXHNHIITE-CSTFOYFXSA-N. The full InChI is InChI=1S/C24H41N6O7P/c1-7-8-9-10-11-34-23(32)24(5,6)29-38(33,36-13-19(31)37-17(2)3)16-35-18(4)12-30-15-28-20-21(25)26-14-27-22(20)30/h14-15,17-18H,7-13,16H2,1-6H3,(H,29,33)(H2,25,26,27)/t18-,38?/m1/s1.

What are the key properties of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate?

hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 556.60 g/mol, XLogP of 3.42, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 134816720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).