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

C53H64N6O15P2 — CID 42639675

IUPAC3-[[(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
SMILESCOc1ccc(C(OC[C@]23O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@@H]4[C@H](C)[C@H]2O[P@@](=O)(OC[C@H]2O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)O[C@@H]43)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H64N6O15P2/c1-31(2)59(32(3)4)75(68-25-13-24-54)72-41-26-43(57-27-33(5)47(60)55-50(57)62)70-42(41)29-69-76(64)73-45-35(7)44-46(74-76)52(45,71-49(44)58-28-34(6)48(61)56-51(58)63)30-67-53(36-14-11-10-12-15-36,37-16-20-39(65-8)21-17-37)38-18-22-40(66-9)23-19-38/h10-12,14-23,27-28,31-32,35,41-46,49H,13,25-26,29-30H2,1-9H3,(H,55,60,62)(H,56,61,63)/t35-,41-,42+,43+,44+,45+,46-,49+,52-,75?,76+/m0/s1
InChIKeyGKRFYMQSKPECDZ-GTSLRQTQSA-N
MW1087.07 g/mol
LogP7.12
Rot. Bonds21

About 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

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 (PubChem CID 42639675) has the molecular formula C53H64N6O15P2 and a molecular weight of 1087.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID42639675
Molecular FormulaC53H64N6O15P2
Molecular Weight1087.07 g/mol
Exact Mass1086.39
IUPAC Name3-[[(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
SMILESCOc1ccc(C(OC[C@]23O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@@H]4[C@H](C)[C@H]2O[P@@](=O)(OC[C@H]2O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)O[C@@H]43)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H64N6O15P2/c1-31(2)59(32(3)4)75(68-25-13-24-54)72-41-26-43(57-27-33(5)47(60)55-50(57)62)70-42(41)29-69-76(64)73-45-35(7)44-46(74-76)52(45,71-49(44)58-28-34(6)48(61)56-51(58)63)30-67-53(36-14-11-10-12-15-36,37-16-20-39(65-8)21-17-37)38-18-22-40(66-9)23-19-38/h10-12,14-23,27-28,31-32,35,41-46,49H,13,25-26,29-30H2,1-9H3,(H,55,60,62)(H,56,61,63)/t35-,41-,42+,43+,44+,45+,46-,49+,52-,75?,76+/m0/s1
InChIKeyGKRFYMQSKPECDZ-GTSLRQTQSA-N
XLogP7.12
TPSA246.12 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.07
LogP ≤ 57.12
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-[[(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(1R,3R,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 25186855
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
3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 59271703
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-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 172642877
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,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 168510296
3-[[(2R,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101221380
3-[[(2R,3S,5R)-2-[2-[[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl-ethoxyphosphoryl]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101205051
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-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile
CID 10652394
3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 25186318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(OC[C@]23O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@@H]4[C@H](C)[C@H]2O[P@@](=O)(OC[C@H]2O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)O[C@@H]43)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is GKRFYMQSKPECDZ-GTSLRQTQSA-N. The full InChI is InChI=1S/C53H64N6O15P2/c1-31(2)59(32(3)4)75(68-25-13-24-54)72-41-26-43(57-27-33(5)47(60)55-50(57)62)70-42(41)29-69-76(64)73-45-35(7)44-46(74-76)52(45,71-49(44)58-28-34(6)48(61)56-51(58)63)30-67-53(36-14-11-10-12-15-36,37-16-20-39(65-8)21-17-37)38-18-22-40(66-9)23-19-38/h10-12,14-23,27-28,31-32,35,41-46,49H,13,25-26,29-30H2,1-9H3,(H,55,60,62)(H,56,61,63)/t35-,41-,42+,43+,44+,45+,46-,49+,52-,75?,76+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1087.07 g/mol, XLogP of 7.12, 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-[[(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 is sourced from PubChem (CID 42639675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).