3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C58H58N7O8P — CID 71513923

IUPAC3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](Cc3cn(-c4ccc5ccc6cccc7ccc4c5c67)nn3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C58H58N7O8P/c1-37(2)65(38(3)4)74(71-33-11-31-59)73-55-49(34-45-35-64(62-61-45)50-29-19-41-17-16-39-12-10-13-40-18-28-48(50)54(41)53(39)40)56(63-32-30-52(66)60-57(63)67)72-51(55)36-70-58(42-14-8-7-9-15-42,43-20-24-46(68-5)25-21-43)44-22-26-47(69-6)27-23-44/h7-10,12-30,32,35,37-38,49,51,55-56H,11,33-34,36H2,1-6H3,(H,60,66,67)/t49-,51-,55+,56-,74?/m1/s1
InChIKeyBVZOVKGUVPHDFK-HTQGRDBRSA-N
MW1012.12 g/mol
LogP10.46
Rot. Bonds20

About 3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 71513923) has the molecular formula C58H58N7O8P and a molecular weight of 1012.12 g/mol. Its IUPAC name is 3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID71513923
Molecular FormulaC58H58N7O8P
Molecular Weight1012.12 g/mol
Exact Mass1011.41
IUPAC Name3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](Cc3cn(-c4ccc5ccc6cccc7ccc4c5c67)nn3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C58H58N7O8P/c1-37(2)65(38(3)4)74(71-33-11-31-59)73-55-49(34-45-35-64(62-61-45)50-29-19-41-17-16-39-12-10-13-40-18-28-48(50)54(41)53(39)40)56(63-32-30-52(66)60-57(63)67)72-51(55)36-70-58(42-14-8-7-9-15-42,43-20-24-46(68-5)25-21-43)44-22-26-47(69-6)27-23-44/h7-10,12-30,32,35,37-38,49,51,55-56H,11,33-34,36H2,1-6H3,(H,60,66,67)/t49-,51-,55+,56-,74?/m1/s1
InChIKeyBVZOVKGUVPHDFK-HTQGRDBRSA-N
XLogP10.46
TPSA167.98 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.12
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile with MolForge

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Related Compounds

3-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118481712
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 174090285
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-[2-[dimethyl(pyren-1-yl)silyl]ethyl]carbamate
CID 102046830
3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 15279098
3-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxymethoxy]propanenitrile
CID 90254616
3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
CID 101443371
N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide
CID 169008134
4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 10509756
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(tert-butyldisulfanyl)methoxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101414576
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 102402905
16-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexadecyl acetate
CID 170630554
ethyl (2E)-2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxyimino]propanoate
CID 177411847

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 71513923) is 3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](Cc3cn(-c4ccc5ccc6cccc7ccc4c5c67)nn3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is BVZOVKGUVPHDFK-HTQGRDBRSA-N. The full InChI is InChI=1S/C58H58N7O8P/c1-37(2)65(38(3)4)74(71-33-11-31-59)73-55-49(34-45-35-64(62-61-45)50-29-19-41-17-16-39-12-10-13-40-18-28-48(50)54(41)53(39)40)56(63-32-30-52(66)60-57(63)67)72-51(55)36-70-58(42-14-8-7-9-15-42,43-20-24-46(68-5)25-21-43)44-22-26-47(69-6)27-23-44/h7-10,12-30,32,35,37-38,49,51,55-56H,11,33-34,36H2,1-6H3,(H,60,66,67)/t49-,51-,55+,56-,74?/m1/s1.
What are the key properties of 3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 1012.12 g/mol, XLogP of 10.46, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(1-pyren-1-yltriazol-4-yl)methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 71513923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).