[(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid

C30H25N2O8P — CID 157309157

About [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid

[(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid (PubChem CID 157309157) has the molecular formula C30H25N2O8P and a molecular weight of 572.51 g/mol. Its IUPAC name is [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
• PubChem CID: 157309157
• Molecular Formula: C30H25N2O8P
• Molecular Weight: 572.51 g/mol
• Exact Mass: 572.13
• IUPAC Name: [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
• SMILES: COC[C@@]12COC([C@H](n3cc(C#Cc4ccc5ccc6cccc7ccc4c5c67)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O
• InChI: InChI=1S/C30H25N2O8P/c1-37-15-30-16-38-25(26(30)40-41(2,35)36)28(39-30)32-14-21(27(33)31-29(32)34)11-7-17-6-8-20-10-9-18-4-3-5-19-12-13-22(17)24(20)23(18)19/h3-6,8-10,12-14,25-26,28H,15-16H2,1-2H3,(H,35,36)(H,31,33,34)/t25?,26-,28-,30+/m1/s1
• InChIKey: LALSHZUFILGBPN-ABXIUDPPSA-N
• XLogP: 3.35
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?

The IUPAC name of [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid (CID 157309157) is [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid.

What is the SMILES notation for [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?

The canonical SMILES for [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid is COC[C@@]12COC([C@H](n3cc(C#Cc4ccc5ccc6cccc7ccc4c5c67)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.

What is the InChIKey of [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?

The InChIKey is LALSHZUFILGBPN-ABXIUDPPSA-N. The full InChI is InChI=1S/C30H25N2O8P/c1-37-15-30-16-38-25(26(30)40-41(2,35)36)28(39-30)32-14-21(27(33)31-29(32)34)11-7-17-6-8-20-10-9-18-4-3-5-19-12-13-22(17)24(20)23(18)19/h3-6,8-10,12-14,25-26,28H,15-16H2,1-2H3,(H,35,36)(H,31,33,34)/t25?,26-,28-,30+/m1/s1.

What are the key properties of [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?

[(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid has a molecular weight of 572.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 157309157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).