[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C18H23N2O9P — CID 140855146

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

[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 140855146) has the molecular formula C18H23N2O9P and a molecular weight of 442.36 g/mol. Its IUPAC name is [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 140855146
• Molecular Formula: C18H23N2O9P
• Molecular Weight: 442.36 g/mol
• Exact Mass: 442.11
• IUPAC Name: [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Cc1ccccc1CCn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c1=O
• InChI: InChI=1S/C18H23N2O9P/c1-11-4-2-3-5-12(11)6-8-19-14(21)7-9-20(18(19)24)17-16(23)15(22)13(29-17)10-28-30(25,26)27/h2-5,7,9,13,15-17,22-23H,6,8,10H2,1H3,(H2,25,26,27)/t13-,15+,16?,17-/m1/s1
• InChIKey: BGUIQGHSHUWAPE-NMBWSBHNSA-N
• XLogP: -0.71
• TPSA: 160.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.36
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 140855146) is [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is Cc1ccccc1CCn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c1=O.

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

The InChIKey is BGUIQGHSHUWAPE-NMBWSBHNSA-N. The full InChI is InChI=1S/C18H23N2O9P/c1-11-4-2-3-5-12(11)6-8-19-14(21)7-9-20(18(19)24)17-16(23)15(22)13(29-17)10-28-30(25,26)27/h2-5,7,9,13,15-17,22-23H,6,8,10H2,1H3,(H2,25,26,27)/t13-,15+,16?,17-/m1/s1.

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

[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 442.36 g/mol, XLogP of -0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 140855146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).