3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C53H66N6O15P2 — CID 11366740

IUPAC3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)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]3CCCCO[P@@](=O)(OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(OCCC#N)N(C(C)C)C(C)C)O[C@@H]32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H66N6O15P2/c1-34(2)59(35(3)4)75(68-28-13-26-54)73-43-30-47(58-31-36(5)49(61)56-52(58)63)71-44(43)33-70-76(64)69-29-12-11-16-42-48(74-76)45(72-50(42)57-27-25-46(60)55-51(57)62)32-67-53(37-14-9-8-10-15-37,38-17-21-40(65-6)22-18-38)39-19-23-41(66-7)24-20-39/h8-10,14-15,17-25,27,31,34-35,42-45,47-48,50H,11-13,16,28-30,32-33H2,1-7H3,(H,55,60,62)(H,56,61,63)/t42-,43+,44-,45-,47-,48+,50-,75?,76+/m1/s1
InChIKeyMCXGDDAEOVJPBG-ILRLNODNSA-N
MW1089.09 g/mol
LogP7.59
Rot. Bonds21

About 3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 11366740) has the molecular formula C53H66N6O15P2 and a molecular weight of 1089.09 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID11366740
Molecular FormulaC53H66N6O15P2
Molecular Weight1089.09 g/mol
Exact Mass1088.41
IUPAC Name3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)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]3CCCCO[P@@](=O)(OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(OCCC#N)N(C(C)C)C(C)C)O[C@@H]32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H66N6O15P2/c1-34(2)59(35(3)4)75(68-28-13-26-54)73-43-30-47(58-31-36(5)49(61)56-52(58)63)71-44(43)33-70-76(64)69-29-12-11-16-42-48(74-76)45(72-50(42)57-27-25-46(60)55-51(57)62)32-67-53(37-14-9-8-10-15-37,38-17-21-40(65-6)22-18-38)39-19-23-41(66-7)24-20-39/h8-10,14-15,17-25,27,31,34-35,42-45,47-48,50H,11-13,16,28-30,32-33H2,1-7H3,(H,55,60,62)(H,56,61,63)/t42-,43+,44-,45-,47-,48+,50-,75?,76+/m1/s1
InChIKeyMCXGDDAEOVJPBG-ILRLNODNSA-N
XLogP7.59
TPSA246.12 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.09
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile with MolForge

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Related Compounds

3-[[(2R,3S,5R)-2-[[(1S,2S,4R,6R,7S,8R,9R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-methyl-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxo-3,5,10-trioxa-4λ5-phosphatricyclo[4.4.0.02,8]decan-4-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 42639675
3-[[(2R,3R,4R,5R)-8-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-methoxy-8,14,16-trioxo-7,9,18-trioxa-1,15-diaza-8λ5-phosphatricyclo[11.3.1.12,5]octadec-13(17)-en-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10653763
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
3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 160568665
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 75534954
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
ethyl 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
CID 10724056
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165366561
3-[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-5-[4-(2-methylpropylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101038036
3-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 70039052
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 175675817

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 11366740) is 3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)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]3CCCCO[P@@](=O)(OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(OCCC#N)N(C(C)C)C(C)C)O[C@@H]32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is MCXGDDAEOVJPBG-ILRLNODNSA-N. The full InChI is InChI=1S/C53H66N6O15P2/c1-34(2)59(35(3)4)75(68-28-13-26-54)73-43-30-47(58-31-36(5)49(61)56-52(58)63)71-44(43)33-70-76(64)69-29-12-11-16-42-48(74-76)45(72-50(42)57-27-25-46(60)55-51(57)62)32-67-53(37-14-9-8-10-15-37,38-17-21-40(65-6)22-18-38)39-19-23-41(66-7)24-20-39/h8-10,14-15,17-25,27,31,34-35,42-45,47-48,50H,11-13,16,28-30,32-33H2,1-7H3,(H,55,60,62)(H,56,61,63)/t42-,43+,44-,45-,47-,48+,50-,75?,76+/m1/s1.
What are the key properties of 3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 1089.09 g/mol, XLogP of 7.59, 21 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,5R)-2-[[(2S,7aR,8R,10R,10aS)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-(2,4-dioxopyrimidin-1-yl)-2-oxo-4,5,6,7,7a,8,10,10a-octahydrofuro[3,4-d][1,3,2]dioxaphosphonin-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 11366740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).