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

C18H30N3O9P — CID 118065660

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

[(2R,3R,5R)-3-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(3S,5S)-2,5-dimethyloxolan-3-yl]methyl methyl phosphate (PubChem CID 118065660) has the molecular formula C18H30N3O9P and a molecular weight of 463.42 g/mol. Its IUPAC name is [(2R,3R,5R)-3-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(3S,5S)-2,5-dimethyloxolan-3-yl]methyl methyl phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-3-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(3S,5S)-2,5-dimethyloxolan-3-yl]methyl methyl phosphate
• PubChem CID: 118065660
• Molecular Formula: C18H30N3O9P
• Molecular Weight: 463.42 g/mol
• Exact Mass: 463.17
• IUPAC Name: [(2R,3R,5R)-3-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(3S,5S)-2,5-dimethyloxolan-3-yl]methyl methyl phosphate
• SMILES: COP(=O)(OC[C@@H]1C[C@H](C)OC1C)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1ON
• InChI: InChI=1S/C18H30N3O9P/c1-10-7-21(18(23)20-17(10)22)16-6-14(30-19)15(29-16)9-27-31(24,25-4)26-8-13-5-11(2)28-12(13)3/h7,11-16H,5-6,8-9,19H2,1-4H3,(H,20,22,23)/t11-,12?,13-,14+,15+,16+,31?/m0/s1
• InChIKey: KCVJWWCAJNCGDC-YLUCGFHPSA-N
• XLogP: 0.99
• TPSA: 153.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.42
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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,3R,5R)-3-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(3S,5S)-2,5-dimethyloxolan-3-yl]methyl methyl phosphate?

The IUPAC name of [(2R,3R,5R)-3-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(3S,5S)-2,5-dimethyloxolan-3-yl]methyl methyl phosphate (CID 118065660) is [(2R,3R,5R)-3-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(3S,5S)-2,5-dimethyloxolan-3-yl]methyl methyl phosphate.

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

The canonical SMILES for [(2R,3R,5R)-3-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(3S,5S)-2,5-dimethyloxolan-3-yl]methyl methyl phosphate is COP(=O)(OC[C@@H]1C[C@H](C)OC1C)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1ON.

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

The InChIKey is KCVJWWCAJNCGDC-YLUCGFHPSA-N. The full InChI is InChI=1S/C18H30N3O9P/c1-10-7-21(18(23)20-17(10)22)16-6-14(30-19)15(29-16)9-27-31(24,25-4)26-8-13-5-11(2)28-12(13)3/h7,11-16H,5-6,8-9,19H2,1-4H3,(H,20,22,23)/t11-,12?,13-,14+,15+,16+,31?/m0/s1.

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

[(2R,3R,5R)-3-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(3S,5S)-2,5-dimethyloxolan-3-yl]methyl methyl phosphate has a molecular weight of 463.42 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-3-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(3S,5S)-2,5-dimethyloxolan-3-yl]methyl methyl phosphate is sourced from PubChem (CID 118065660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).