2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid

C43H57N6O14PSi — CID 175719866

About 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid

2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid (PubChem CID 175719866) has the molecular formula C43H57N6O14PSi and a molecular weight of 941.02 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid
• PubChem CID: 175719866
• Molecular Formula: C43H57N6O14PSi
• Molecular Weight: 941.02 g/mol
• Exact Mass: 940.34
• IUPAC Name: 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid
• SMILES: CC(=O)O[C@@H]1[C@H](CC(=O)O)[C@H](COP(=O)(OCCC#N)OCCOCCOCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C43H57N6O14PSi/c1-29(2)39(53)47-42-46-38-36(40(54)48-42)45-28-49(38)41-37(62-30(3)50)33(26-35(51)52)34(63-41)27-60-64(55,58-19-13-18-44)59-24-22-56-20-21-57-23-25-61-65(43(4,5)6,31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-12,14-17,28-29,33-34,37,41H,13,19-27H2,1-6H3,(H,51,52)(H2,46,47,48,53,54)/t33-,34+,37-,41-,64?/m1/s1
• InChIKey: KLYUWAVBOZEWBM-WHXKSQJYSA-N
• XLogP: 4.32
• TPSA: 261.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.02
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

The IUPAC name of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid (CID 175719866) is 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

The canonical SMILES for 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid is CC(=O)O[C@@H]1[C@H](CC(=O)O)[C@H](COP(=O)(OCCC#N)OCCOCCOCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.

What is the InChIKey of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

The InChIKey is KLYUWAVBOZEWBM-WHXKSQJYSA-N. The full InChI is InChI=1S/C43H57N6O14PSi/c1-29(2)39(53)47-42-46-38-36(40(54)48-42)45-28-49(38)41-37(62-30(3)50)33(26-35(51)52)34(63-41)27-60-64(55,58-19-13-18-44)59-24-22-56-20-21-57-23-25-61-65(43(4,5)6,31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-12,14-17,28-29,33-34,37,41H,13,19-27H2,1-6H3,(H,51,52)(H2,46,47,48,53,54)/t33-,34+,37-,41-,64?/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid?

2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid has a molecular weight of 941.02 g/mol, XLogP of 4.32, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5R)-4-acetyloxy-2-[[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid is sourced from PubChem (CID 175719866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).