[(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate

C50H53N3O12S — CID 102423150

IUPAC[(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(COCc3ccccc3)O[C@@H](n3cc(C)c(=O)n(COCc4ccccc4)c3=O)C[C@]2(CCONC(=O)OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C50H53N3O12S/c1-38-23-25-44(26-24-38)66(57,58)64-36-50(35-59-31-40-15-7-3-8-16-40)49(62-34-43-21-13-6-14-22-43,27-28-63-51-47(55)61-33-42-19-11-5-12-20-42)29-45(65-50)52-30-39(2)46(54)53(48(52)56)37-60-32-41-17-9-4-10-18-41/h3-26,30,45H,27-29,31-37H2,1-2H3,(H,51,55)/t45-,49+,50+/m1/s1
InChIKeyXAMJNAGFAYVBQR-ZJZXTOMZSA-N
MW920.05 g/mol
LogP7.28
Rot. Bonds22

About [(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 102423150) has the molecular formula C50H53N3O12S and a molecular weight of 920.05 g/mol. Its IUPAC name is [(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID102423150
Molecular FormulaC50H53N3O12S
Molecular Weight920.05 g/mol
Exact Mass919.33
IUPAC Name[(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(COCc3ccccc3)O[C@@H](n3cc(C)c(=O)n(COCc4ccccc4)c3=O)C[C@]2(CCONC(=O)OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C50H53N3O12S/c1-38-23-25-44(26-24-38)66(57,58)64-36-50(35-59-31-40-15-7-3-8-16-40)49(62-34-43-21-13-6-14-22-43,27-28-63-51-47(55)61-33-42-19-11-5-12-20-42)29-45(65-50)52-30-39(2)46(54)53(48(52)56)37-60-32-41-17-9-4-10-18-41/h3-26,30,45H,27-29,31-37H2,1-2H3,(H,51,55)/t45-,49+,50+/m1/s1
InChIKeyXAMJNAGFAYVBQR-ZJZXTOMZSA-N
XLogP7.28
TPSA171.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.05
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 102423150) is [(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]2(COCc3ccccc3)O[C@@H](n3cc(C)c(=O)n(COCc4ccccc4)c3=O)C[C@]2(CCONC(=O)OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of [(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XAMJNAGFAYVBQR-ZJZXTOMZSA-N. The full InChI is InChI=1S/C50H53N3O12S/c1-38-23-25-44(26-24-38)66(57,58)64-36-50(35-59-31-40-15-7-3-8-16-40)49(62-34-43-21-13-6-14-22-43,27-28-63-51-47(55)61-33-42-19-11-5-12-20-42)29-45(65-50)52-30-39(2)46(54)53(48(52)56)37-60-32-41-17-9-4-10-18-41/h3-26,30,45H,27-29,31-37H2,1-2H3,(H,51,55)/t45-,49+,50+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 920.05 g/mol, XLogP of 7.28, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102423150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).