9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one

C52H67N10O9PSi — CID 137309172

About 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one

9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one (PubChem CID 137309172) has the molecular formula C52H67N10O9PSi and a molecular weight of 1035.23 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
• PubChem CID: 137309172
• Molecular Formula: C52H67N10O9PSi
• Molecular Weight: 1035.23 g/mol
• Exact Mass: 1034.46
• IUPAC Name: 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C52H67N10O9PSi/c1-32(2)26-54-50-59-48-45(49(63)60-50)58-31-62(48)43-25-39(71-73(9,10)51(3,4)5)41(69-43)28-67-72(8)70-38-24-42(61-30-57-44-46(53)55-29-56-47(44)61)68-40(38)27-66-52(33-14-12-11-13-15-33,34-16-20-36(64-6)21-17-34)35-18-22-37(65-7)23-19-35/h11-23,29-32,38-43H,24-28H2,1-10H3,(H2,53,55,56)(H2,54,59,60,63)/t38-,39-,40+,41+,42+,43+,72?/m0/s1
• InChIKey: OVXPSHIXYUITSS-GLQMTBKOSA-N
• XLogP: 8.94
• TPSA: 219.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.23
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?

The IUPAC name of 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one (CID 137309172) is 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?

The canonical SMILES for 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?

The InChIKey is OVXPSHIXYUITSS-GLQMTBKOSA-N. The full InChI is InChI=1S/C52H67N10O9PSi/c1-32(2)26-54-50-59-48-45(49(63)60-50)58-31-62(48)43-25-39(71-73(9,10)51(3,4)5)41(69-43)28-67-72(8)70-38-24-42(61-30-57-44-46(53)55-29-56-47(44)61)68-40(38)27-66-52(33-14-12-11-13-15-33,34-16-20-36(64-6)21-17-34)35-18-22-37(65-7)23-19-35/h11-23,29-32,38-43H,24-28H2,1-10H3,(H2,53,55,56)(H2,54,59,60,63)/t38-,39-,40+,41+,42+,43+,72?/m0/s1.

What are the key properties of 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?

9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one has a molecular weight of 1035.23 g/mol, XLogP of 8.94, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one is sourced from PubChem (CID 137309172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).