3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C32H46N2O8 — CID 24796565

About 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 24796565) has the molecular formula C32H46N2O8 and a molecular weight of 586.73 g/mol. Its IUPAC name is 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 24796565
• Molecular Formula: C32H46N2O8
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.33
• IUPAC Name: 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)n(CCCCCc2ccc(CO)cc2)c1=O
• InChI: InChI=1S/C32H46N2O8/c1-23-20-34(32(37)33(31(23)36)16-6-2-3-9-24-12-14-25(21-35)15-13-24)28-19-26(42-30-11-5-8-18-39-30)27(41-28)22-40-29-10-4-7-17-38-29/h12-15,20,26-30,35H,2-11,16-19,21-22H2,1H3/t26-,27+,28+,29?,30?/m0/s1
• InChIKey: DFPFEWLVPBEKBY-NYJLXZOVSA-N
• XLogP: 3.97
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 24796565) is 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)n(CCCCCc2ccc(CO)cc2)c1=O.

What is the InChIKey of 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is DFPFEWLVPBEKBY-NYJLXZOVSA-N. The full InChI is InChI=1S/C32H46N2O8/c1-23-20-34(32(37)33(31(23)36)16-6-2-3-9-24-12-14-25(21-35)15-13-24)28-19-26(42-30-11-5-8-18-39-30)27(41-28)22-40-29-10-4-7-17-38-29/h12-15,20,26-30,35H,2-11,16-19,21-22H2,1H3/t26-,27+,28+,29?,30?/m0/s1.

What are the key properties of 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 586.73 g/mol, XLogP of 3.97, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 24796565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).