1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione

C35H38N3O10+ — CID 22865322

IUPAC1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
SMILESCOc1ccc(C(OCC2C([N+]3([C@H]4C[C@H](O)[C@@H](CO)O4)C=C(C)C(=O)NC3=O)C(=O)N2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H37N3O10/c1-21-18-38(34(43)36-32(21)41,30-17-28(40)29(19-39)48-30)31-27(37(44)33(31)42)20-47-35(22-7-5-4-6-8-22,23-9-13-25(45-2)14-10-23)24-11-15-26(46-3)16-12-24/h4-16,18,27-31,39-40,44H,17,19-20H2,1-3H3/p+1/t27?,28-,29+,30+,31?,38?/m0/s1
InChIKeyJQPNIDARELEYDE-IYBPLORJSA-O
MW660.70 g/mol
LogP2.42
Rot. Bonds11

About 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione

1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione (PubChem CID 22865322) has the molecular formula C35H38N3O10+ and a molecular weight of 660.70 g/mol. Its IUPAC name is 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
PubChem CID22865322
Molecular FormulaC35H38N3O10+
Molecular Weight660.70 g/mol
Exact Mass660.26
IUPAC Name1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
SMILESCOc1ccc(C(OCC2C([N+]3([C@H]4C[C@H](O)[C@@H](CO)O4)C=C(C)C(=O)NC3=O)C(=O)N2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H37N3O10/c1-21-18-38(34(43)36-32(21)41,30-17-28(40)29(19-39)48-30)31-27(37(44)33(31)42)20-47-35(22-7-5-4-6-8-22,23-9-13-25(45-2)14-10-23)24-11-15-26(46-3)16-12-24/h4-16,18,27-31,39-40,44H,17,19-20H2,1-3H3/p+1/t27?,28-,29+,30+,31?,38?/m0/s1
InChIKeyJQPNIDARELEYDE-IYBPLORJSA-O
XLogP2.42
TPSA164.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.70
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione with MolForge

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Related Compounds

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione
CID 87559107
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
CID 87391474
CID 89240141
CID 89240141
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 10745415
3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one
CID 4182704
N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
CID 159255915
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(dimethylamino)pyrimidine-2,4-dione
CID 57332429
10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one
CID 4099915
1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione
CID 74408739
1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
CID 91278000
2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one
CID 135992707

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?
The IUPAC name of 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione (CID 22865322) is 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione is COc1ccc(C(OCC2C([N+]3([C@H]4C[C@H](O)[C@@H](CO)O4)C=C(C)C(=O)NC3=O)C(=O)N2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?
The InChIKey is JQPNIDARELEYDE-IYBPLORJSA-O. The full InChI is InChI=1S/C35H37N3O10/c1-21-18-38(34(43)36-32(21)41,30-17-28(40)29(19-39)48-30)31-27(37(44)33(31)42)20-47-35(22-7-5-4-6-8-22,23-9-13-25(45-2)14-10-23)24-11-15-26(46-3)16-12-24/h4-16,18,27-31,39-40,44H,17,19-20H2,1-3H3/p+1/t27?,28-,29+,30+,31?,38?/m0/s1.
What are the key properties of 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?
1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione has a molecular weight of 660.70 g/mol, XLogP of 2.42, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 22865322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).