[(2S,3R,5R)-3-[(4-methoxyphenoxy)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C18H23N2O9P — CID 11037583

About [(2S,3R,5R)-3-[(4-methoxyphenoxy)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2S,3R,5R)-3-[(4-methoxyphenoxy)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 11037583) has the molecular formula C18H23N2O9P and a molecular weight of 442.36 g/mol. Its IUPAC name is [(2S,3R,5R)-3-[(4-methoxyphenoxy)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R,5R)-3-[(4-methoxyphenoxy)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 11037583
• Molecular Formula: C18H23N2O9P
• Molecular Weight: 442.36 g/mol
• Exact Mass: 442.11
• IUPAC Name: [(2S,3R,5R)-3-[(4-methoxyphenoxy)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: COc1ccc(OC[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O)cc1
• InChI: InChI=1S/C18H23N2O9P/c1-11-8-20(18(22)19-17(11)21)16-7-12(15(29-16)10-28-30(23,24)25)9-27-14-5-3-13(26-2)4-6-14/h3-6,8,12,15-16H,7,9-10H2,1-2H3,(H,19,21,22)(H2,23,24,25)/t12-,15-,16-/m1/s1
• InChIKey: VARKGXUCDFBNLC-DAXOMENPSA-N
• XLogP: 0.95
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.36
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,5R)-3-[(4-methoxyphenoxy)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 11037583) is [(2S,3R,5R)-3-[(4-methoxyphenoxy)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [(2S,3R,5R)-3-[(4-methoxyphenoxy)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is COc1ccc(OC[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O)cc1.

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

The InChIKey is VARKGXUCDFBNLC-DAXOMENPSA-N. The full InChI is InChI=1S/C18H23N2O9P/c1-11-8-20(18(22)19-17(11)21)16-7-12(15(29-16)10-28-30(23,24)25)9-27-14-5-3-13(26-2)4-6-14/h3-6,8,12,15-16H,7,9-10H2,1-2H3,(H,19,21,22)(H2,23,24,25)/t12-,15-,16-/m1/s1.

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

[(2S,3R,5R)-3-[(4-methoxyphenoxy)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 442.36 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5R)-3-[(4-methoxyphenoxy)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 11037583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).