[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate

C33H58N6O8P- — CID 57359976

About [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate

[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate (PubChem CID 57359976) has the molecular formula C33H58N6O8P- and a molecular weight of 697.83 g/mol. Its IUPAC name is [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate.

Molecular Properties

• Compound Name: [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate
• PubChem CID: 57359976
• Molecular Formula: C33H58N6O8P-
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.41
• IUPAC Name: [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCNOP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])C(=O)[O-]
• InChI: InChI=1S/C33H59N6O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35-47-48(44,33(42)43)45-26-29-28(37-38-34)24-30(46-29)39-25-27(2)31(40)36-32(39)41/h25,28-30,35H,3-24,26H2,1-2H3,(H,42,43)(H,36,40,41)/p-1/t28-,29+,30+,48?/m0/s1
• InChIKey: BSVIFIDSEGKKJY-ZXQWDZMASA-M
• XLogP: 7.71
• TPSA: 200.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate?

The IUPAC name of [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate (CID 57359976) is [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate.

What is the SMILES notation for [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate?

The canonical SMILES for [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate is CCCCCCCCCCCCCCCCCCCCCCNOP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])C(=O)[O-].

What is the InChIKey of [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate?

The InChIKey is BSVIFIDSEGKKJY-ZXQWDZMASA-M. The full InChI is InChI=1S/C33H59N6O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35-47-48(44,33(42)43)45-26-29-28(37-38-34)24-30(46-29)39-25-27(2)31(40)36-32(39)41/h25,28-30,35H,3-24,26H2,1-2H3,(H,42,43)(H,36,40,41)/p-1/t28-,29+,30+,48?/m0/s1.

What are the key properties of [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate?

[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate has a molecular weight of 697.83 g/mol, XLogP of 7.71, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate is sourced from PubChem (CID 57359976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).