5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione

C42H43N5O6 — CID 20778047

IUPAC5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCc1ccc(Cn2cc(-c3cn([C@H]4C[C@H](O)[C@@H](COC(c5ccccc5)(c5ccccc5)c5ccc(OC)cc5)O4)c(=O)[nH]c3=O)nn2)cc1
InChIInChI=1S/C42H43N5O6/c1-3-4-11-29-16-18-30(19-17-29)25-46-27-36(44-45-46)35-26-47(41(50)43-40(35)49)39-24-37(48)38(53-39)28-52-42(31-12-7-5-8-13-31,32-14-9-6-10-15-32)33-20-22-34(51-2)23-21-33/h5-10,12-23,26-27,37-39,48H,3-4,11,24-25,28H2,1-2H3,(H,43,49,50)/t37-,38+,39+/m0/s1
InChIKeyIYKSOJFJTVOOHW-LCKTVPPXSA-N
MW713.83 g/mol
LogP5.85
Rot. Bonds14

About 5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione

5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 20778047) has the molecular formula C42H43N5O6 and a molecular weight of 713.83 g/mol. Its IUPAC name is 5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID20778047
Molecular FormulaC42H43N5O6
Molecular Weight713.83 g/mol
Exact Mass713.32
IUPAC Name5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCc1ccc(Cn2cc(-c3cn([C@H]4C[C@H](O)[C@@H](COC(c5ccccc5)(c5ccccc5)c5ccc(OC)cc5)O4)c(=O)[nH]c3=O)nn2)cc1
InChIInChI=1S/C42H43N5O6/c1-3-4-11-29-16-18-30(19-17-29)25-46-27-36(44-45-46)35-26-47(41(50)43-40(35)49)39-24-37(48)38(53-39)28-52-42(31-12-7-5-8-13-31,32-14-9-6-10-15-32)33-20-22-34(51-2)23-21-33/h5-10,12-23,26-27,37-39,48H,3-4,11,24-25,28H2,1-2H3,(H,43,49,50)/t37-,38+,39+/m0/s1
InChIKeyIYKSOJFJTVOOHW-LCKTVPPXSA-N
XLogP5.85
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.83
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 20778049
5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11351196
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
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1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(dimethylamino)pyrimidine-2,4-dione
CID 57332429
1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 172642391
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione
CID 25228274
5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11487531
1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102055749
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione
CID 102403760
5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11340666
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2,2,2-trifluoroacetamide
CID 102518731
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 150719108

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 20778047) is 5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione is CCCCc1ccc(Cn2cc(-c3cn([C@H]4C[C@H](O)[C@@H](COC(c5ccccc5)(c5ccccc5)c5ccc(OC)cc5)O4)c(=O)[nH]c3=O)nn2)cc1.
What is the InChIKey of 5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is IYKSOJFJTVOOHW-LCKTVPPXSA-N. The full InChI is InChI=1S/C42H43N5O6/c1-3-4-11-29-16-18-30(19-17-29)25-46-27-36(44-45-46)35-26-47(41(50)43-40(35)49)39-24-37(48)38(53-39)28-52-42(31-12-7-5-8-13-31,32-14-9-6-10-15-32)33-20-22-34(51-2)23-21-33/h5-10,12-23,26-27,37-39,48H,3-4,11,24-25,28H2,1-2H3,(H,43,49,50)/t37-,38+,39+/m0/s1.
What are the key properties of 5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 713.83 g/mol, XLogP of 5.85, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 20778047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).