[(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate

C24H41N2O11P — CID 177241849

About [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate

[(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate (PubChem CID 177241849) has the molecular formula C24H41N2O11P and a molecular weight of 564.57 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate
• PubChem CID: 177241849
• Molecular Formula: C24H41N2O11P
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.24
• IUPAC Name: [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate
• SMILES: CCCCOCC(/C=C(\O)OC)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(OC)OCCCC
• InChI: InChI=1S/C24H41N2O11P/c1-6-8-10-33-15-18(12-22(27)31-4)34-16-20-19(37-38(30,32-5)35-11-9-7-2)13-21(36-20)26-14-17(3)23(28)25-24(26)29/h12,14,18-21,27H,6-11,13,15-16H2,1-5H3,(H,25,28,29)/b22-12+/t18?,19-,20+,21+,38?/m0/s1
• InChIKey: QGBJSVCRBXNVTL-YJIIRVLFSA-N
• XLogP: 3.34
• TPSA: 156.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate?

The IUPAC name of [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate (CID 177241849) is [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate.

What is the SMILES notation for [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate?

The canonical SMILES for [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate is CCCCOCC(/C=C(\O)OC)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(OC)OCCCC.

What is the InChIKey of [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate?

The InChIKey is QGBJSVCRBXNVTL-YJIIRVLFSA-N. The full InChI is InChI=1S/C24H41N2O11P/c1-6-8-10-33-15-18(12-22(27)31-4)34-16-20-19(37-38(30,32-5)35-11-9-7-2)13-21(36-20)26-14-17(3)23(28)25-24(26)29/h12,14,18-21,27H,6-11,13,15-16H2,1-5H3,(H,25,28,29)/b22-12+/t18?,19-,20+,21+,38?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate?

[(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate has a molecular weight of 564.57 g/mol, XLogP of 3.34, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[(E)-1-butoxy-4-hydroxy-4-methoxybut-3-en-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butyl methyl phosphate is sourced from PubChem (CID 177241849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).