[(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium

C207H327N18O35P2S+ — CID 157180068

About [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium

[(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 157180068) has the molecular formula C207H327N18O35P2S+ and a molecular weight of 3722.00 g/mol. Its IUPAC name is [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium
• PubChem CID: 157180068
• Molecular Formula: C207H327N18O35P2S+
• Molecular Weight: 3722.00 g/mol
• Exact Mass: 3719.36
• IUPAC Name: [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium
• SMILES: CCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)Nc2ccn([C@H]3CC(OC(=O)CCC(C)=O)[C@@H](COP(=O)(OC4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4CC)Sc4ccc(C)cc4)O3)c(=O)n2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)Nc2ccn([C@H]3CC(OC(=O)CCC(C)=O)[C@@H](CO[P+](=O)O)O3)c(=O)n2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)CC1O
• InChI: InChI=1S/C107H166N9O17PS.C82H141N4O15P.C18H19N5O3/c1-8-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-73-125-92-77-87(78-93(126-74-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-9-2)102(92)128-75-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-10-3)106(122)114(7)72-76-127-99(119)69-67-96(118)111-95-70-71-115(107(123)112-95)97-79-90(132-100(120)68-64-85(6)117)94(131-97)81-129-134(124,135-88-65-62-84(5)63-66-88)133-91-80-98(130-89(91)11-4)116-83-110-101-103(108-82-109-104(101)116)113-105(121)86-60-55-54-56-61-86;1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-61-95-72-65-70(81(91)85(5)60-64-97-78(89)57-55-76(88)83-75-58-59-86(82(92)84-75)77-67-71(74(100-77)68-99-102(93)94)101-79(90)56-54-69(4)87)66-73(96-62-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)80(72)98-63-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3;1-2-13-12(24)8-14(26-13)23-10-21-15-16(19-9-20-17(15)23)22-18(25)11-6-4-3-5-7-11/h54-56,60-63,65-66,70-71,77-78,82-83,89-91,94,97-98H,8-53,57-59,64,67-69,72-76,79-81H2,1-7H3,(H,108,109,113,121)(H,111,112,118,123);58-59,65-66,71,74,77H,6-57,60-64,67-68H2,1-5H3,(H-,83,84,88,92,93,94);3-7,9-10,12-14,24H,2,8H2,1H3,(H,19,20,22,25)/p+1/t89-,90?,91?,94-,97-,98-,134?;71?,74-,77-;12?,13-,14-/m111/s1
• InChIKey: PFBBJJVEEQICLH-TVVSRPIUSA-O
• XLogP: 50.74
• TPSA: 647.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 47
• Rotatable Bonds: 152
• Heavy Atoms: 263
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3722.00
LogP ≤ 5	50.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium?

The IUPAC name of [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium (CID 157180068) is [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium.

What is the SMILES notation for [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium?

The canonical SMILES for [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)Nc2ccn([C@H]3CC(OC(=O)CCC(C)=O)[C@@H](COP(=O)(OC4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4CC)Sc4ccc(C)cc4)O3)c(=O)n2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)Nc2ccn([C@H]3CC(OC(=O)CCC(C)=O)[C@@H](CO[P+](=O)O)O3)c(=O)n2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)CC1O.

What is the InChIKey of [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium?

The InChIKey is PFBBJJVEEQICLH-TVVSRPIUSA-O. The full InChI is InChI=1S/C107H166N9O17PS.C82H141N4O15P.C18H19N5O3/c1-8-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-73-125-92-77-87(78-93(126-74-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-9-2)102(92)128-75-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-10-3)106(122)114(7)72-76-127-99(119)69-67-96(118)111-95-70-71-115(107(123)112-95)97-79-90(132-100(120)68-64-85(6)117)94(131-97)81-129-134(124,135-88-65-62-84(5)63-66-88)133-91-80-98(130-89(91)11-4)116-83-110-101-103(108-82-109-104(101)116)113-105(121)86-60-55-54-56-61-86;1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-61-95-72-65-70(81(91)85(5)60-64-97-78(89)57-55-76(88)83-75-58-59-86(82(92)84-75)77-67-71(74(100-77)68-99-102(93)94)101-79(90)56-54-69(4)87)66-73(96-62-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)80(72)98-63-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3;1-2-13-12(24)8-14(26-13)23-10-21-15-16(19-9-20-17(15)23)22-18(25)11-6-4-3-5-7-11/h54-56,60-63,65-66,70-71,77-78,82-83,89-91,94,97-98H,8-53,57-59,64,67-69,72-76,79-81H2,1-7H3,(H,108,109,113,121)(H,111,112,118,123);58-59,65-66,71,74,77H,6-57,60-64,67-68H2,1-5H3,(H-,83,84,88,92,93,94);3-7,9-10,12-14,24H,2,8H2,1H3,(H,19,20,22,25)/p+1/t89-,90?,91?,94-,97-,98-,134?;71?,74-,77-;12?,13-,14-/m111/s1.

What are the key properties of [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium?

[(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium has a molecular weight of 3722.00 g/mol, XLogP of 50.74, 152 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-[[[(2R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyloxolan-3-yl]oxy-(4-methylphenyl)sulfanylphosphoryl]oxymethyl]-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;hydroxy-[[(2R,5R)-5-[4-[[4-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 157180068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).