[2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate

C68H82N10O28P2 — CID 158997938

About [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate

[2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate (PubChem CID 158997938) has the molecular formula C68H82N10O28P2 and a molecular weight of 1549.39 g/mol. Its IUPAC name is [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
• PubChem CID: 158997938
• Molecular Formula: C68H82N10O28P2
• Molecular Weight: 1549.39 g/mol
• Exact Mass: 1548.48
• IUPAC Name: [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
• SMILES: Cc1cn(C2CC(O)C(COP(=O)(O)OC3C4OCC3(CO)OC4n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O.[C-]#[N+]CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)NCc1cc(C)c(C)c(C)c1)OC1C2OCC1(CC)OC2n1cc(C)c(=O)n(C(=O)c2ccc(C)cc2)c1=O
• InChI: InChI=1S/C47H55N6O15P.C21H27N4O13P/c1-9-47-25-62-39(44(67-47)52-23-30(6)42(57)53(46(52)60)43(58)33-12-10-26(2)11-13-33)40(47)68-69(61,63-17-16-48-8)64-24-35-34(20-37(65-35)51-22-29(5)41(56)50-45(51)59)66-38(55)15-14-36(54)49-21-32-18-27(3)31(7)28(4)19-32;1-9-4-24(19(30)22-16(9)28)13-3-11(27)12(36-13)6-35-39(32,33)38-15-14-18(37-21(15,7-26)8-34-14)25-5-10(2)17(29)23-20(25)31/h10-13,18-19,22-23,34-35,37,39-40,44H,9,14-17,20-21,24-25H2,1-7H3,(H,49,54)(H,50,56,59);4-5,11-15,18,26-27H,3,6-8H2,1-2H3,(H,32,33)(H,22,28,30)(H,23,29,31)
• InChIKey: JQZCLGRIUVWKFC-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 481.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.39
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?

The IUPAC name of [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate (CID 158997938) is [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate.

What is the SMILES notation for [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?

The canonical SMILES for [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate is Cc1cn(C2CC(O)C(COP(=O)(O)OC3C4OCC3(CO)OC4n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O.[C-]#[N+]CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)NCc1cc(C)c(C)c(C)c1)OC1C2OCC1(CC)OC2n1cc(C)c(=O)n(C(=O)c2ccc(C)cc2)c1=O.

What is the InChIKey of [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?

The InChIKey is JQZCLGRIUVWKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N6O15P.C21H27N4O13P/c1-9-47-25-62-39(44(67-47)52-23-30(6)42(57)53(46(52)60)43(58)33-12-10-26(2)11-13-33)40(47)68-69(61,63-17-16-48-8)64-24-35-34(20-37(65-35)51-22-29(5)41(56)50-45(51)59)66-38(55)15-14-36(54)49-21-32-18-27(3)31(7)28(4)19-32;1-9-4-24(19(30)22-16(9)28)13-3-11(27)12(36-13)6-35-39(32,33)38-15-14-18(37-21(15,7-26)8-34-14)25-5-10(2)17(29)23-20(25)31/h10-13,18-19,22-23,34-35,37,39-40,44H,9,14-17,20-21,24-25H2,1-7H3,(H,49,54)(H,50,56,59);4-5,11-15,18,26-27H,3,6-8H2,1-2H3,(H,32,33)(H,22,28,30)(H,23,29,31).

What are the key properties of [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?

[2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate has a molecular weight of 1549.39 g/mol, XLogP of 1.43, 26 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate is sourced from PubChem (CID 158997938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).