1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C36H43N3O8 — CID 18345915

About 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 18345915) has the molecular formula C36H43N3O8 and a molecular weight of 645.75 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 18345915
• Molecular Formula: C36H43N3O8
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.31
• IUPAC Name: 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CCCCCCN[C@@]1(O)[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C36H43N3O8/c1-4-5-6-10-22-37-36(43)32(41)30(47-33(36)39-23-21-31(40)38-34(39)42)24-46-35(25-11-8-7-9-12-25,26-13-17-28(44-2)18-14-26)27-15-19-29(45-3)20-16-27/h7-9,11-21,23,30,32-33,37,41,43H,4-6,10,22,24H2,1-3H3,(H,38,40,42)/t30-,32-,33-,36-/m1/s1
• InChIKey: JYUBEJFTJOCEKG-QGGAYTEESA-N
• XLogP: 3.68
• TPSA: 144.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 18345915) is 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is CCCCCCN[C@@]1(O)[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is JYUBEJFTJOCEKG-QGGAYTEESA-N. The full InChI is InChI=1S/C36H43N3O8/c1-4-5-6-10-22-37-36(43)32(41)30(47-33(36)39-23-21-31(40)38-34(39)42)24-46-35(25-11-8-7-9-12-25,26-13-17-28(44-2)18-14-26)27-15-19-29(45-3)20-16-27/h7-9,11-21,23,30,32-33,37,41,43H,4-6,10,22,24H2,1-3H3,(H,38,40,42)/t30-,32-,33-,36-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 645.75 g/mol, XLogP of 3.68, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hexylamino)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 18345915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).