N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide

C64H83FN8O13 — CID 176893227

IUPACN-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide
SMILESCCCCCCCCCCCCCCCCC(=O)N(C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1O)C(=O)C[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C64H83FN8O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-51(75)72(38-48-55(77)53(65)60(85-48)73-40-66-54-57(73)68-62(70-59(54)79)69-58(78)41(2)3)52(76)37-47-49(86-61(56(47)83-6)71-36-35-50(74)67-63(71)80)39-84-64(42-24-21-20-22-25-42,43-27-31-45(81-4)32-28-43)44-29-33-46(82-5)34-30-44/h20-22,24-25,27-36,40-41,47-49,53,55-56,60-61,77H,7-19,23,26,37-39H2,1-6H3,(H,67,74,80)(H2,68,69,70,78,79)/t47-,48-,49-,53-,55-,56-,60-,61-/m1/s1
InChIKeyQMUKNLKDEPGYFZ-WQJQMTNCSA-N
MW1191.41 g/mol
LogP9.03
Rot. Bonds32

About N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide

N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide (PubChem CID 176893227) has the molecular formula C64H83FN8O13 and a molecular weight of 1191.41 g/mol. Its IUPAC name is N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide.

Molecular Properties

Compound NameN-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide
PubChem CID176893227
Molecular FormulaC64H83FN8O13
Molecular Weight1191.41 g/mol
Exact Mass1190.61
IUPAC NameN-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide
SMILESCCCCCCCCCCCCCCCCC(=O)N(C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1O)C(=O)C[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C64H83FN8O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-51(75)72(38-48-55(77)53(65)60(85-48)73-40-66-54-57(73)68-62(70-59(54)79)69-58(78)41(2)3)52(76)37-47-49(86-61(56(47)83-6)71-36-35-50(74)67-63(71)80)39-84-64(42-24-21-20-22-25-42,43-27-31-45(81-4)32-28-43)44-29-33-46(82-5)34-30-44/h20-22,24-25,27-36,40-41,47-49,53,55-56,60-61,77H,7-19,23,26,37-39H2,1-6H3,(H,67,74,80)(H2,68,69,70,78,79)/t47-,48-,49-,53-,55-,56-,60-,61-/m1/s1
InChIKeyQMUKNLKDEPGYFZ-WQJQMTNCSA-N
XLogP9.03
TPSA260.52 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.41
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide with MolForge

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Related Compounds

N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl-pentylamino]-2-oxoethyl]-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 175961636
N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl-propan-2-ylamino]-2-oxoethyl]-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 176893179
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136710870
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170904947
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135480468
N-[9-[(2R,3R,4S,5S)-4-(2-azidoethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155766305
N-[9-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136632280
N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153293727
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170318632

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide?
The IUPAC name of N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide (CID 176893227) is N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide.
What is the SMILES notation for N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide?
The canonical SMILES for N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide is CCCCCCCCCCCCCCCCC(=O)N(C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1O)C(=O)C[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide?
The InChIKey is QMUKNLKDEPGYFZ-WQJQMTNCSA-N. The full InChI is InChI=1S/C64H83FN8O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-51(75)72(38-48-55(77)53(65)60(85-48)73-40-66-54-57(73)68-62(70-59(54)79)69-58(78)41(2)3)52(76)37-47-49(86-61(56(47)83-6)71-36-35-50(74)67-63(71)80)39-84-64(42-24-21-20-22-25-42,43-27-31-45(81-4)32-28-43)44-29-33-46(82-5)34-30-44/h20-22,24-25,27-36,40-41,47-49,53,55-56,60-61,77H,7-19,23,26,37-39H2,1-6H3,(H,67,74,80)(H2,68,69,70,78,79)/t47-,48-,49-,53-,55-,56-,60-,61-/m1/s1.
What are the key properties of N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide?
N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide has a molecular weight of 1191.41 g/mol, XLogP of 9.03, 32 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]-N-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl]heptadecanamide is sourced from PubChem (CID 176893227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).