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

C59H74FN10O12P — CID 176893179

IUPACN-[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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](F)[C@@H]2CC(=O)N(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2N(CCC#N)P(=O)(C(C)C)C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H74FN10O12P/c1-34(2)53(73)65-57-64-52-49(54(74)66-57)62-33-69(52)55-48(60)43(45(82-55)32-80-59(38-16-13-12-14-17-38,39-18-22-41(77-9)23-19-39)40-20-24-42(78-10)25-21-40)30-47(72)68(35(3)4)31-44-50(70(28-15-27-61)83(76,36(5)6)37(7)8)51(79-11)56(81-44)67-29-26-46(71)63-58(67)75/h12-14,16-26,29,33-37,43-45,48,50-51,55-56H,15,28,30-32H2,1-11H3,(H,63,71,75)(H2,64,65,66,73,74)/t43-,44-,45-,48-,50-,51-,55-,56-/m1/s1
InChIKeyFHNFPXPLLNASGB-YWVBSJHXSA-N
MW1165.27 g/mol
LogP7.36
Rot. Bonds24

About 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

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 (PubChem CID 176893179) has the molecular formula C59H74FN10O12P and a molecular weight of 1165.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID176893179
Molecular FormulaC59H74FN10O12P
Molecular Weight1165.27 g/mol
Exact Mass1164.52
IUPAC NameN-[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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](F)[C@@H]2CC(=O)N(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2N(CCC#N)P(=O)(C(C)C)C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H74FN10O12P/c1-34(2)53(73)65-57-64-52-49(54(74)66-57)62-33-69(52)55-48(60)43(45(82-55)32-80-59(38-16-13-12-14-17-38,39-18-22-41(77-9)23-19-39)40-20-24-42(78-10)25-21-40)30-47(72)68(35(3)4)31-44-50(70(28-15-27-61)83(76,36(5)6)37(7)8)51(79-11)56(81-44)67-29-26-46(71)63-58(67)75/h12-14,16-26,29,33-37,43-45,48,50-51,55-56H,15,28,30-32H2,1-11H3,(H,63,71,75)(H2,64,65,66,73,74)/t43-,44-,45-,48-,50-,51-,55-,56-/m1/s1
InChIKeyFHNFPXPLLNASGB-YWVBSJHXSA-N
XLogP7.36
TPSA267.32 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.27
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 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-[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
3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile
CID 176893216
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 138113643
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135483571
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699523
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137225718
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)-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-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135451897
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](F)[C@@H]2CC(=O)N(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2N(CCC#N)P(=O)(C(C)C)C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is FHNFPXPLLNASGB-YWVBSJHXSA-N. The full InChI is InChI=1S/C59H74FN10O12P/c1-34(2)53(73)65-57-64-52-49(54(74)66-57)62-33-69(52)55-48(60)43(45(82-55)32-80-59(38-16-13-12-14-17-38,39-18-22-41(77-9)23-19-39)40-20-24-42(78-10)25-21-40)30-47(72)68(35(3)4)31-44-50(70(28-15-27-61)83(76,36(5)6)37(7)8)51(79-11)56(81-44)67-29-26-46(71)63-58(67)75/h12-14,16-26,29,33-37,43-45,48,50-51,55-56H,15,28,30-32H2,1-11H3,(H,63,71,75)(H2,64,65,66,73,74)/t43-,44-,45-,48-,50-,51-,55-,56-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1165.27 g/mol, XLogP of 7.36, 24 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176893179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).