[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid

C30H52N5O9P — CID 10078076

About [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid (PubChem CID 10078076) has the molecular formula C30H52N5O9P and a molecular weight of 657.75 g/mol. Its IUPAC name is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid.

Molecular Properties

• Compound Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid
• PubChem CID: 10078076
• Molecular Formula: C30H52N5O9P
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.35
• IUPAC Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid
• SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(O)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C30H52N5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-41-19-17-20-43-45(39,40)30(38)42-23-26-25(33-34-31)21-27(44-26)35-22-24(2)28(36)32-29(35)37/h22,25-27H,3-21,23H2,1-2H3,(H,39,40)(H,32,36,37)/t25-,26+,27+/m0/s1
• InChIKey: ZOWXNLFDTHMAKS-OYUWMTPXSA-N
• XLogP: 7.04
• TPSA: 194.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid?

The IUPAC name of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid (CID 10078076) is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid.

What is the SMILES notation for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid?

The canonical SMILES for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-].

What is the InChIKey of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid?

The InChIKey is ZOWXNLFDTHMAKS-OYUWMTPXSA-N. The full InChI is InChI=1S/C30H52N5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-41-19-17-20-43-45(39,40)30(38)42-23-26-25(33-34-31)21-27(44-26)35-22-24(2)28(36)32-29(35)37/h22,25-27H,3-21,23H2,1-2H3,(H,39,40)(H,32,36,37)/t25-,26+,27+/m0/s1.

What are the key properties of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid?

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid has a molecular weight of 657.75 g/mol, XLogP of 7.04, 25 rotatable bonds, 2 hydrogen bond donors, and 10 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]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 10078076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).