[(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate

C20H24N3O12P — CID 101155945

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

[(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 101155945) has the molecular formula C20H24N3O12P and a molecular weight of 529.40 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 101155945
• Molecular Formula: C20H24N3O12P
• Molecular Weight: 529.40 g/mol
• Exact Mass: 529.11
• IUPAC Name: [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
• SMILES: COc1ccc(COC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)O)c(C(C)=O)c1[N+](=O)[O-]
• InChI: InChI=1S/C20H24N3O12P/c1-10-7-22(20(26)21-19(10)25)16-6-14(35-36(29,30)31)15(34-16)9-33-8-12-4-5-13(32-3)18(23(27)28)17(12)11(2)24/h4-5,7,14-16H,6,8-9H2,1-3H3,(H,21,25,26)(H2,29,30,31)/t14-,15+,16+/m0/s1
• InChIKey: YOQVRFUQCWWABO-ARFHVFGLSA-N
• XLogP: 0.95
• TPSA: 209.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.40
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate (CID 101155945) is [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate.

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

The canonical SMILES for [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate is COc1ccc(COC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)O)c(C(C)=O)c1[N+](=O)[O-].

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

The InChIKey is YOQVRFUQCWWABO-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H24N3O12P/c1-10-7-22(20(26)21-19(10)25)16-6-14(35-36(29,30)31)15(34-16)9-33-8-12-4-5-13(32-3)18(23(27)28)17(12)11(2)24/h4-5,7,14-16H,6,8-9H2,1-3H3,(H,21,25,26)(H2,29,30,31)/t14-,15+,16+/m0/s1.

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

[(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 529.40 g/mol, XLogP of 0.95, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[(2-acetyl-4-methoxy-3-nitrophenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 101155945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).