1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione

C19H19N2O9P — CID 153342256

About 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione

1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione (PubChem CID 153342256) has the molecular formula C19H19N2O9P and a molecular weight of 450.34 g/mol. Its IUPAC name is 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
• PubChem CID: 153342256
• Molecular Formula: C19H19N2O9P
• Molecular Weight: 450.34 g/mol
• Exact Mass: 450.08
• IUPAC Name: 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
• SMILES: C#Cc1cn(C2CCC(C(O)(O)OP3(=O)OCc4cc(C)ccc4O3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H19N2O9P/c1-3-12-9-21(18(23)20-17(12)22)16-7-6-15(28-16)19(24,25)30-31(26)27-10-13-8-11(2)4-5-14(13)29-31/h1,4-5,8-9,15-16,24-25H,6-7,10H2,2H3,(H,20,22,23)
• InChIKey: SUFIWQSSTVFJOT-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.34
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?

The IUPAC name of 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione (CID 153342256) is 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?

The canonical SMILES for 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione is C#Cc1cn(C2CCC(C(O)(O)OP3(=O)OCc4cc(C)ccc4O3)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?

The InChIKey is SUFIWQSSTVFJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O9P/c1-3-12-9-21(18(23)20-17(12)22)16-7-6-15(28-16)19(24,25)30-31(26)27-10-13-8-11(2)4-5-14(13)29-31/h1,4-5,8-9,15-16,24-25H,6-7,10H2,2H3,(H,20,22,23).

What are the key properties of 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?

1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione has a molecular weight of 450.34 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione is sourced from PubChem (CID 153342256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).