[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate

C47H53N5O21P2S — CID 175738169

About [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate

[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate (PubChem CID 175738169) has the molecular formula C47H53N5O21P2S and a molecular weight of 1117.97 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate.

Molecular Properties

• Compound Name: [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate
• PubChem CID: 175738169
• Molecular Formula: C47H53N5O21P2S
• Molecular Weight: 1117.97 g/mol
• Exact Mass: 1117.24
• IUPAC Name: [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate
• SMILES: CCCOc1ccc(-c2ccc(-c3ccc(C(=O)OC[C@@H](OC(C)=O)[C@H]4O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)cc3)cc2)cc1
• InChI: InChI=1S/C47H53N5O21P2S/c1-6-19-63-33-17-15-31(16-18-33)29-9-7-28(8-10-29)30-11-13-32(14-12-30)46(59)64-20-35(66-24(2)53)39-40(67-25(3)54)41(68-26(4)55)42(69-27(5)56)47(71-39)72-74(60,61)73-75(62,76)65-21-34-37(57)38(58)45(70-34)52-23-51-36-43(48)49-22-50-44(36)52/h7-18,22-23,34-35,37-42,45,47,57-58H,6,19-21H2,1-5H3,(H,60,61)(H,62,76)(H2,48,49,50)/t34-,35-,37-,38-,39-,40-,41+,42+,45-,47+,75?/m1/s1
• InChIKey: YGIDHGZCMVBEJR-PSSWVXRASA-N
• XLogP: 3.83
• TPSA: 354.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.97
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate?

The IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate (CID 175738169) is [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate.

What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate?

The canonical SMILES for [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate is CCCOc1ccc(-c2ccc(-c3ccc(C(=O)OC[C@@H](OC(C)=O)[C@H]4O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)cc3)cc2)cc1.

What is the InChIKey of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate?

The InChIKey is YGIDHGZCMVBEJR-PSSWVXRASA-N. The full InChI is InChI=1S/C47H53N5O21P2S/c1-6-19-63-33-17-15-31(16-18-33)29-9-7-28(8-10-29)30-11-13-32(14-12-30)46(59)64-20-35(66-24(2)53)39-40(67-25(3)54)41(68-26(4)55)42(69-27(5)56)47(71-39)72-74(60,61)73-75(62,76)65-21-34-37(57)38(58)45(70-34)52-23-51-36-43(48)49-22-50-44(36)52/h7-18,22-23,34-35,37-42,45,47,57-58H,6,19-21H2,1-5H3,(H,60,61)(H,62,76)(H2,48,49,50)/t34-,35-,37-,38-,39-,40-,41+,42+,45-,47+,75?/m1/s1.

What are the key properties of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate?

[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate has a molecular weight of 1117.97 g/mol, XLogP of 3.83, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate is sourced from PubChem (CID 175738169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).