1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione

C44H36N2O9 — CID 25228274

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione (PubChem CID 25228274) has the molecular formula C44H36N2O9 and a molecular weight of 736.78 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione
• PubChem CID: 25228274
• Molecular Formula: C44H36N2O9
• Molecular Weight: 736.78 g/mol
• Exact Mass: 736.24
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(-c4ccc5c(c4)C(=O)c4ccccc4C5=O)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H36N2O9/c1-52-30-17-13-28(14-18-30)44(27-8-4-3-5-9-27,29-15-19-31(53-2)20-16-29)54-25-38-37(47)23-39(55-38)46-24-36(42(50)45-43(46)51)26-12-21-34-35(22-26)41(49)33-11-7-6-10-32(33)40(34)48/h3-22,24,37-39,47H,23,25H2,1-2H3,(H,45,50,51)/t37-,38+,39+/m0/s1
• InChIKey: XNRMOLCQRYKPSY-LCKTVPPXSA-N
• XLogP: 5.65
• TPSA: 146.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.78
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione?

The IUPAC name of 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) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(-c4ccc5c(c4)C(=O)c4ccccc4C5=O)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione?

The InChIKey is XNRMOLCQRYKPSY-LCKTVPPXSA-N. The full InChI is InChI=1S/C44H36N2O9/c1-52-30-17-13-28(14-18-30)44(27-8-4-3-5-9-27,29-15-19-31(53-2)20-16-29)54-25-38-37(47)23-39(55-38)46-24-36(42(50)45-43(46)51)26-12-21-34-35(22-26)41(49)33-11-7-6-10-32(33)40(34)48/h3-22,24,37-39,47H,23,25H2,1-2H3,(H,45,50,51)/t37-,38+,39+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione has a molecular weight of 736.78 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(9,10-dioxoanthracen-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 25228274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).