[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate

C41H69N7O16P2 — CID 57360009

About [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate

[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate (PubChem CID 57360009) has the molecular formula C41H69N7O16P2 and a molecular weight of 977.98 g/mol. Its IUPAC name is [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 57360009
• Molecular Formula: C41H69N7O16P2
• Molecular Weight: 977.98 g/mol
• Exact Mass: 977.43
• IUPAC Name: [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC(COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])CC1(CO)OC(n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)(O)O
• InChI: InChI=1S/C41H69N7O16P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-59-31(23-41(28-49)34(64-65(54,55)56)22-36(63-41)48-25-30(3)38(51)44-40(48)53)26-60-66(57,58)61-27-33-32(45-46-42)21-35(62-33)47-24-29(2)37(50)43-39(47)52/h24-25,31-36,49H,4-23,26-28H2,1-3H3,(H,57,58)(H,43,50,52)(H,44,51,53)(H2,54,55,56)
• InChIKey: BYZGUNFSXDRIDU-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 328.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	977.98
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate (CID 57360009) is [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC(COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])CC1(CO)OC(n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)(O)O.

What is the InChIKey of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate?

The InChIKey is BYZGUNFSXDRIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H69N7O16P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-59-31(23-41(28-49)34(64-65(54,55)56)22-36(63-41)48-25-30(3)38(51)44-40(48)53)26-60-66(57,58)61-27-33-32(45-46-42)21-35(62-33)47-24-29(2)37(50)43-39(47)52/h24-25,31-36,49H,4-23,26-28H2,1-3H3,(H,57,58)(H,43,50,52)(H,44,51,53)(H2,54,55,56).

What are the key properties of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate?

[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate has a molecular weight of 977.98 g/mol, XLogP of 5.97, 32 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]-2-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 57360009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).