1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C41H65N9O8 — CID 135537056

About 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 135537056) has the molecular formula C41H65N9O8 and a molecular weight of 812.03 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 135537056
• Molecular Formula: C41H65N9O8
• Molecular Weight: 812.03 g/mol
• Exact Mass: 811.50
• IUPAC Name: 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CCCCCCCCCCCCCCCCCCOC(COC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1)COC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C41H65N9O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-56-32(25-54-24-31-19-20-35(57-31)50-29-45-37-38(50)43-28-44-40(37)52)26-55-27-34-33(47-48-42)22-36(58-34)49-23-30(2)39(51)46-41(49)53/h23,28-29,31-36H,3-22,24-27H2,1-2H3,(H,43,44,52)(H,46,51,53)/t31-,32?,33-,34+,35+,36+/m0/s1
• InChIKey: WMXOMWKYPOZJRO-OSUUMQKUSA-N
• XLogP: 7.30
• TPSA: 213.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.03
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 135537056) is 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCCCCCCCCCCCCCCCCCOC(COC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1)COC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-].

What is the InChIKey of 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is WMXOMWKYPOZJRO-OSUUMQKUSA-N. The full InChI is InChI=1S/C41H65N9O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-56-32(25-54-24-31-19-20-35(57-31)50-29-45-37-38(50)43-28-44-40(37)52)26-55-27-34-33(47-48-42)22-36(58-34)49-23-30(2)39(51)46-41(49)53/h23,28-29,31-36H,3-22,24-27H2,1-2H3,(H,43,44,52)(H,46,51,53)/t31-,32?,33-,34+,35+,36+/m0/s1.

What are the key properties of 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 812.03 g/mol, XLogP of 7.30, 29 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 135537056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).