N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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

C194H324N18O37P2+2 — CID 158753001

About N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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

N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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 158753001) has the molecular formula C194H324N18O37P2+2 and a molecular weight of 3562.76 g/mol. Its IUPAC name is N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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: N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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: 158753001
• Molecular Formula: C194H324N18O37P2+2
• Molecular Weight: 3562.76 g/mol
• Exact Mass: 3560.35
• IUPAC Name: N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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](CO[P+](=O)O)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)OC4C[C@H](n5cnc6c(=O)[nH]c(NC(=O)C(C)C)nc65)O[C@@H]4CC)O3)c(=O)n2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CC1O
• InChI: InChI=1S/C97H160N9O18P.C82H141N4O15P.C15H21N5O4/c1-9-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-65-116-81-69-77(70-82(117-66-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-10-2)91(81)119-67-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-11-3)95(113)104(8)64-68-118-88(109)61-59-85(108)99-84-62-63-105(97(114)100-84)86-71-79(123-89(110)60-58-76(7)107)83(122-86)73-120-125(115)124-80-72-87(121-78(80)12-4)106-74-98-90-92(106)101-96(103-94(90)112)102-93(111)75(5)6;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;1-4-9-8(21)5-10(24-9)20-6-16-11-12(20)17-15(19-14(11)23)18-13(22)7(2)3/h62-63,69-70,74-75,78-80,83,86-87H,9-61,64-68,71-73H2,1-8H3,(H2-,99,100,101,102,103,108,111,112,114);58-59,65-66,71,74,77H,6-57,60-64,67-68H2,1-5H3,(H-,83,84,88,92,93,94);6-10,21H,4-5H2,1-3H3,(H2,17,18,19,22,23)/p+2/t78-,79?,80?,83-,86-,87-;71?,74-,77-;8?,9-,10-/m111/s1
• InChIKey: ZIDPLSAGUQGYNN-OGWZWXCOSA-P
• XLogP: 45.46
• TPSA: 687.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 46
• Rotatable Bonds: 150
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3562.76
LogP ≤ 5	45.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	46

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 N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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 N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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 158753001) is N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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 N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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 N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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](CO[P+](=O)O)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)OC4C[C@H](n5cnc6c(=O)[nH]c(NC(=O)C(C)C)nc65)O[C@@H]4CC)O3)c(=O)n2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CC1O.

What is the InChIKey of N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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 ZIDPLSAGUQGYNN-OGWZWXCOSA-P. The full InChI is InChI=1S/C97H160N9O18P.C82H141N4O15P.C15H21N5O4/c1-9-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-65-116-81-69-77(70-82(117-66-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-10-2)91(81)119-67-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-11-3)95(113)104(8)64-68-118-88(109)61-59-85(108)99-84-62-63-105(97(114)100-84)86-71-79(123-89(110)60-58-76(7)107)83(122-86)73-120-125(115)124-80-72-87(121-78(80)12-4)106-74-98-90-92(106)101-96(103-94(90)112)102-93(111)75(5)6;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;1-4-9-8(21)5-10(24-9)20-6-16-11-12(20)17-15(19-14(11)23)18-13(22)7(2)3/h62-63,69-70,74-75,78-80,83,86-87H,9-61,64-68,71-73H2,1-8H3,(H2-,99,100,101,102,103,108,111,112,114);58-59,65-66,71,74,77H,6-57,60-64,67-68H2,1-5H3,(H-,83,84,88,92,93,94);6-10,21H,4-5H2,1-3H3,(H2,17,18,19,22,23)/p+2/t78-,79?,80?,83-,86-,87-;71?,74-,77-;8?,9-,10-/m111/s1.

What are the key properties of N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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?

N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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 3562.76 g/mol, XLogP of 45.46, 150 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,5R)-2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[[(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;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 158753001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).