3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile

C48H66N7O8PSi — CID 136868515

About 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile

3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile (PubChem CID 136868515) has the molecular formula C48H66N7O8PSi and a molecular weight of 928.16 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile
• PubChem CID: 136868515
• Molecular Formula: C48H66N7O8PSi
• Molecular Weight: 928.16 g/mol
• Exact Mass: 927.45
• IUPAC Name: 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile
• SMILES: CCN(CC)P(OCCC#N)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(=O)[nH]c(NCC(C)C)nc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C48H66N7O8PSi/c1-12-54(13-2)64(60-29-17-28-49)62-41-39(31-59-48(34-18-15-14-16-19-34,35-20-24-37(57-8)25-21-35)36-22-26-38(58-9)27-23-36)61-45(42(41)63-65(10,11)47(5,6)7)55-32-51-40-43(55)52-46(53-44(40)56)50-30-33(3)4/h14-16,18-27,32-33,39,41-42,45H,12-13,17,29-31H2,1-11H3,(H2,50,52,53,56)/t39-,41-,42-,45-,64?/m1/s1
• InChIKey: MKJYUNCLENUBLN-LKYMEUIMSA-N
• XLogP: 9.39
• TPSA: 167.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.16
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile (CID 136868515) is 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile is CCN(CC)P(OCCC#N)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(=O)[nH]c(NCC(C)C)nc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile?

The InChIKey is MKJYUNCLENUBLN-LKYMEUIMSA-N. The full InChI is InChI=1S/C48H66N7O8PSi/c1-12-54(13-2)64(60-29-17-28-49)62-41-39(31-59-48(34-18-15-14-16-19-34,35-20-24-37(57-8)25-21-35)36-22-26-38(58-9)27-23-36)61-45(42(41)63-65(10,11)47(5,6)7)55-32-51-40-43(55)52-46(53-44(40)56)50-30-33(3)4/h14-16,18-27,32-33,39,41-42,45H,12-13,17,29-31H2,1-11H3,(H2,50,52,53,56)/t39-,41-,42-,45-,64?/m1/s1.

What are the key properties of 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile?

3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile has a molecular weight of 928.16 g/mol, XLogP of 9.39, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile is sourced from PubChem (CID 136868515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).