2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate

C39H54N7O10P — CID 123430366

About 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate (PubChem CID 123430366) has the molecular formula C39H54N7O10P and a molecular weight of 811.87 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate
• PubChem CID: 123430366
• Molecular Formula: C39H54N7O10P
• Molecular Weight: 811.87 g/mol
• Exact Mass: 811.37
• IUPAC Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate
• SMILES: COc1nc(N)nc2c1nc(C)n2C1OC(COP(=O)(NC(C(=O)OCC(C)(C)C)c2ccccc2)NC(C(=O)OCC(C)(C)C)c2ccccc2)C(O)C1(C)O
• InChI: InChI=1S/C39H54N7O10P/c1-23-41-29-31(42-36(40)43-32(29)52-9)46(23)35-39(8,50)30(47)26(56-35)20-55-57(51,44-27(24-16-12-10-13-17-24)33(48)53-21-37(2,3)4)45-28(25-18-14-11-15-19-25)34(49)54-22-38(5,6)7/h10-19,26-28,30,35,47,50H,20-22H2,1-9H3,(H2,40,42,43)(H2,44,45,51)
• InChIKey: QUTNOYYQLNBRGK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.87
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate (CID 123430366) is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?

The canonical SMILES for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate is COc1nc(N)nc2c1nc(C)n2C1OC(COP(=O)(NC(C(=O)OCC(C)(C)C)c2ccccc2)NC(C(=O)OCC(C)(C)C)c2ccccc2)C(O)C1(C)O.

What is the InChIKey of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?

The InChIKey is QUTNOYYQLNBRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N7O10P/c1-23-41-29-31(42-36(40)43-32(29)52-9)46(23)35-39(8,50)30(47)26(56-35)20-55-57(51,44-27(24-16-12-10-13-17-24)33(48)53-21-37(2,3)4)45-28(25-18-14-11-15-19-25)34(49)54-22-38(5,6)7/h10-19,26-28,30,35,47,50H,20-22H2,1-9H3,(H2,40,42,43)(H2,44,45,51).

What are the key properties of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate has a molecular weight of 811.87 g/mol, XLogP of 4.70, 15 rotatable bonds, 5 hydrogen bond donors, and 15 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)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate is sourced from PubChem (CID 123430366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).