2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C31H41N6O8P — CID 123534487

About 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 123534487) has the molecular formula C31H41N6O8P and a molecular weight of 656.68 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123534487
• Molecular Formula: C31H41N6O8P
• Molecular Weight: 656.68 g/mol
• Exact Mass: 656.27
• IUPAC Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1nc(C)n2C1OC(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)CC1(C)O
• InChI: InChI=1S/C31H41N6O8P/c1-18(27(38)42-17-30(3,4)5)36-46(40,45-23-14-10-12-20-11-8-9-13-22(20)23)43-16-21-15-31(6,39)28(44-21)37-19(2)33-24-25(37)34-29(32)35-26(24)41-7/h8-14,18,21,28,39H,15-17H2,1-7H3,(H,36,40)(H2,32,34,35)
• InChIKey: VXBRRPFDFYRINP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 123534487) is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1nc(C)n2C1OC(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)CC1(C)O.

What is the InChIKey of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is VXBRRPFDFYRINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N6O8P/c1-18(27(38)42-17-30(3,4)5)36-46(40,45-23-14-10-12-20-11-8-9-13-22(20)23)43-16-21-15-31(6,39)28(44-21)37-19(2)33-24-25(37)34-29(32)35-26(24)41-7/h8-14,18,21,28,39H,15-17H2,1-7H3,(H,36,40)(H2,32,34,35).

What are the key properties of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 656.68 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123534487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).