methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate

C29H54N5O7PSi2 — CID 10258943

About methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate

methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate (PubChem CID 10258943) has the molecular formula C29H54N5O7PSi2 and a molecular weight of 671.92 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate
• PubChem CID: 10258943
• Molecular Formula: C29H54N5O7PSi2
• Molecular Weight: 671.92 g/mol
• Exact Mass: 671.33
• IUPAC Name: methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate
• SMILES: CCOP(OCC)C(C(=O)OC)[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H54N5O7PSi2/c1-14-37-42(38-15-2)23(27(35)36-9)20-19(16-39-43(10,11)28(3,4)5)40-26(22(20)41-44(12,13)29(6,7)8)34-18-33-21-24(30)31-17-32-25(21)34/h17-20,22-23,26H,14-16H2,1-13H3,(H2,30,31,32)/t19-,20-,22-,23?,26-/m1/s1
• InChIKey: MKFWQFKRPLUKRW-PYOHNRELSA-N
• XLogP: 6.26
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.92
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate?

The IUPAC name of methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate (CID 10258943) is methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate.

What is the SMILES notation for methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate?

The canonical SMILES for methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate is CCOP(OCC)C(C(=O)OC)[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate?

The InChIKey is MKFWQFKRPLUKRW-PYOHNRELSA-N. The full InChI is InChI=1S/C29H54N5O7PSi2/c1-14-37-42(38-15-2)23(27(35)36-9)20-19(16-39-43(10,11)28(3,4)5)40-26(22(20)41-44(12,13)29(6,7)8)34-18-33-21-24(30)31-17-32-25(21)34/h17-20,22-23,26H,14-16H2,1-13H3,(H2,30,31,32)/t19-,20-,22-,23?,26-/m1/s1.

What are the key properties of methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate?

methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate has a molecular weight of 671.92 g/mol, XLogP of 6.26, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-2-diethoxyphosphanylacetate is sourced from PubChem (CID 10258943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).