[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C22H24N3O9P — CID 153318914

About [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 153318914) has the molecular formula C22H24N3O9P and a molecular weight of 505.42 g/mol. Its IUPAC name is [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 153318914
• Molecular Formula: C22H24N3O9P
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.13
• IUPAC Name: [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Cc1cc(-c2ccccc2)cc(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)O)C(O)C3O)c2=O)n1
• InChI: InChI=1S/C22H24N3O9P/c1-13-9-15(14-5-3-2-4-6-14)10-16(23-13)11-25-18(26)7-8-24(22(25)29)21-20(28)19(27)17(34-21)12-33-35(30,31)32/h2-10,17,19-21,27-28H,11-12H2,1H3,(H2,30,31,32)/t17-,19?,20?,21-/m1/s1
• InChIKey: ILFQGBKUIFBTAO-WYNBGMTASA-N
• XLogP: 0.16
• TPSA: 173.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 153318914) is [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is Cc1cc(-c2ccccc2)cc(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)O)C(O)C3O)c2=O)n1.

What is the InChIKey of [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is ILFQGBKUIFBTAO-WYNBGMTASA-N. The full InChI is InChI=1S/C22H24N3O9P/c1-13-9-15(14-5-3-2-4-6-14)10-16(23-13)11-25-18(26)7-8-24(22(25)29)21-20(28)19(27)17(34-21)12-33-35(30,31)32/h2-10,17,19-21,27-28H,11-12H2,1H3,(H2,30,31,32)/t17-,19?,20?,21-/m1/s1.

What are the key properties of [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 505.42 g/mol, XLogP of 0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 153318914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).