[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate

C34H62N5O8PS — CID 22883976

About [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate (PubChem CID 22883976) has the molecular formula C34H62N5O8PS and a molecular weight of 731.94 g/mol. Its IUPAC name is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate
• PubChem CID: 22883976
• Molecular Formula: C34H62N5O8PS
• Molecular Weight: 731.94 g/mol
• Exact Mass: 731.41
• IUPAC Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate
• SMILES: CCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C34H62N5O8PS/c1-5-7-9-11-12-13-14-16-18-23-49-31(20-17-15-10-8-6-2)28(4)44-21-19-22-45-48(42,43)46-26-30-29(37-38-35)24-32(47-30)39-25-27(3)33(40)36-34(39)41/h25,28-32H,5-24,26H2,1-4H3,(H,42,43)(H,36,40,41)/t28?,29-,30+,31?,32+/m0/s1
• InChIKey: VXDVBFZUFJLKNS-JZCOYECLSA-N
• XLogP: 8.73
• TPSA: 177.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.94
LogP ≤ 5	8.73
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]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate?

The IUPAC name of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate (CID 22883976) is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate.

What is the SMILES notation for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate?

The canonical SMILES for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate is CCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOP(=O)(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]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate?

The InChIKey is VXDVBFZUFJLKNS-JZCOYECLSA-N. The full InChI is InChI=1S/C34H62N5O8PS/c1-5-7-9-11-12-13-14-16-18-23-49-31(20-17-15-10-8-6-2)28(4)44-21-19-22-45-48(42,43)46-26-30-29(37-38-35)24-32(47-30)39-25-27(3)33(40)36-34(39)41/h25,28-32H,5-24,26H2,1-4H3,(H,42,43)(H,36,40,41)/t28?,29-,30+,31?,32+/m0/s1.

What are the key properties of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate?

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate has a molecular weight of 731.94 g/mol, XLogP of 8.73, 29 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]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate is sourced from PubChem (CID 22883976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).