[3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate

C33H59N2O9P — CID 56934743

About [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate

[3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 56934743) has the molecular formula C33H59N2O9P and a molecular weight of 658.81 g/mol. Its IUPAC name is [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 56934743
• Molecular Formula: C33H59N2O9P
• Molecular Weight: 658.81 g/mol
• Exact Mass: 658.40
• IUPAC Name: [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(C/C=C\Cn1cc(C)c(=O)[nH]c1=O)OCOC(=O)OC(C)C
• InChI: InChI=1S/C33H59N2O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-40-24-21-25-42-45(39,43-28-41-33(38)44-29(2)3)26-20-18-22-35-27-30(4)31(36)34-32(35)37/h18,20,27,29H,5-17,19,21-26,28H2,1-4H3,(H,34,36,37)/b20-18-
• InChIKey: JNENZXQLMYAFTE-ZZEZOPTASA-N
• XLogP: 8.03
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.81
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate (CID 56934743) is [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate is CCCCCCCCCCCCCCCCOCCCOP(=O)(C/C=C\Cn1cc(C)c(=O)[nH]c1=O)OCOC(=O)OC(C)C.

What is the InChIKey of [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is JNENZXQLMYAFTE-ZZEZOPTASA-N. The full InChI is InChI=1S/C33H59N2O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-40-24-21-25-42-45(39,43-28-41-33(38)44-29(2)3)26-20-18-22-35-27-30(4)31(36)34-32(35)37/h18,20,27,29H,5-17,19,21-26,28H2,1-4H3,(H,34,36,37)/b20-18-.

What are the key properties of [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate?

[3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 658.81 g/mol, XLogP of 8.03, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 56934743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).