1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione

C42H36N2O7 — CID 102403844

IUPAC1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cc(C#Cc4cccc5ccccc45)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C42H36N2O7/c1-49-33-21-17-31(18-22-33)42(30-12-4-3-5-13-30,32-19-23-34(50-2)24-20-32)39(46)38-36(45)25-37(51-38)44-26-29(40(47)43-41(44)48)16-15-28-11-8-10-27-9-6-7-14-35(27)28/h3-14,17-24,26,36-39,45-46H,25H2,1-2H3,(H,43,47,48)/t36-,37+,38-,39?/m0/s1
InChIKeyZKYIPYDIKNISLI-QGIVUMGRSA-N
MW680.76 g/mol
LogP5.15
Rot. Bonds8

About 1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione

1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione (PubChem CID 102403844) has the molecular formula C42H36N2O7 and a molecular weight of 680.76 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione
PubChem CID102403844
Molecular FormulaC42H36N2O7
Molecular Weight680.76 g/mol
Exact Mass680.25
IUPAC Name1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cc(C#Cc4cccc5ccccc45)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C42H36N2O7/c1-49-33-21-17-31(18-22-33)42(30-12-4-3-5-13-30,32-19-23-34(50-2)24-20-32)39(46)38-36(45)25-37(51-38)44-26-29(40(47)43-41(44)48)16-15-28-11-8-10-27-9-6-7-14-35(27)28/h3-14,17-24,26,36-39,45-46H,25H2,1-2H3,(H,43,47,48)/t36-,37+,38-,39?/m0/s1
InChIKeyZKYIPYDIKNISLI-QGIVUMGRSA-N
XLogP5.15
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
CID 70153151
(3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile
CID 22881736
1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 68506881
1-[(2R,5S)-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67729538
benzotriazol-1-yl (2-chlorophenyl) hydrogen phosphate;1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70123250
4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate
CID 70141529
N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide
CID 59386160
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[4-hydroxy-5-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 623452
1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 172642391
1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 50989243
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(dimethylamino)pyrimidine-2,4-dione
CID 57332429

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione (CID 102403844) is 1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cc(C#Cc4cccc5ccccc45)c(=O)[nH]c3=O)C[C@@H]2O)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione?
The InChIKey is ZKYIPYDIKNISLI-QGIVUMGRSA-N. The full InChI is InChI=1S/C42H36N2O7/c1-49-33-21-17-31(18-22-33)42(30-12-4-3-5-13-30,32-19-23-34(50-2)24-20-32)39(46)38-36(45)25-37(51-38)44-26-29(40(47)43-41(44)48)16-15-28-11-8-10-27-9-6-7-14-35(27)28/h3-14,17-24,26,36-39,45-46H,25H2,1-2H3,(H,43,47,48)/t36-,37+,38-,39?/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione has a molecular weight of 680.76 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-(2-naphthalen-1-ylethynyl)pyrimidine-2,4-dione is sourced from PubChem (CID 102403844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).