butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate

C23H39N6O7P — CID 176870161

About butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate

butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 176870161) has the molecular formula C23H39N6O7P and a molecular weight of 542.57 g/mol. Its IUPAC name is butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate
• PubChem CID: 176870161
• Molecular Formula: C23H39N6O7P
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.26
• IUPAC Name: butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate
• SMILES: CCCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)O[C@H](C)C(=O)OC(C)C
• InChI: InChI=1S/C23H39N6O7P/c1-8-9-10-33-22(31)23(6,7)28-37(32,36-17(5)21(30)35-15(2)3)14-34-16(4)11-29-13-27-18-19(24)25-12-26-20(18)29/h12-13,15-17H,8-11,14H2,1-7H3,(H,28,32)(H2,24,25,26)/t16-,17-,37+/m1/s1
• InChIKey: NXRAKWXSVRLINQ-ZNLSZHTKSA-N
• XLogP: 3.03
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	3.03
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 butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate?

The IUPAC name of butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate (CID 176870161) is butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate.

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

The canonical SMILES for butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate is CCCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)O[C@H](C)C(=O)OC(C)C.

What is the InChIKey of butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate?

The InChIKey is NXRAKWXSVRLINQ-ZNLSZHTKSA-N. The full InChI is InChI=1S/C23H39N6O7P/c1-8-9-10-33-22(31)23(6,7)28-37(32,36-17(5)21(30)35-15(2)3)14-34-16(4)11-29-13-27-18-19(24)25-12-26-20(18)29/h12-13,15-17H,8-11,14H2,1-7H3,(H,28,32)(H2,24,25,26)/t16-,17-,37+/m1/s1.

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

butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 542.57 g/mol, XLogP of 3.03, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 176870161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).