[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C18H22N2O7S — CID 5280128

IUPAC[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O7S/c1-3-12-9-20(18(23)19-17(12)22)16-8-14(21)15(27-16)10-26-28(24,25)13-6-4-11(2)5-7-13/h4-7,9,14-16,21H,3,8,10H2,1-2H3,(H,19,22,23)/t14-,15+,16+/m0/s1
InChIKeyOSRVUALLFOLBRC-ARFHVFGLSA-N
MW410.45 g/mol
LogP0.46
Rot. Bonds6

About [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 5280128) has the molecular formula C18H22N2O7S and a molecular weight of 410.45 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID5280128
Molecular FormulaC18H22N2O7S
Molecular Weight410.45 g/mol
Exact Mass410.11
IUPAC Name[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O7S/c1-3-12-9-20(18(23)19-17(12)22)16-8-14(21)15(27-16)10-26-28(24,25)13-6-4-11(2)5-7-13/h4-7,9,14-16,21H,3,8,10H2,1-2H3,(H,19,22,23)/t14-,15+,16+/m0/s1
InChIKeyOSRVUALLFOLBRC-ARFHVFGLSA-N
XLogP0.46
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10053295
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 40778149
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 58981346
5-ethyl-1-[(2S,5S)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57021254
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 87477038
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 4-methylbenzenesulfonate
CID 102160432
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
2-(benzenesulfonyl)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 57168397
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)sulfanylmethyl]pyrimidine-2,4-dione
CID 131886537
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-methylphenyl)selanylmethyl]pyrimidine-2,4-dione
CID 159817123
CID 18531019
CID 18531019

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 5280128) is [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is CCc1cn([C@H]2C[C@H](O)[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OSRVUALLFOLBRC-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H22N2O7S/c1-3-12-9-20(18(23)19-17(12)22)16-8-14(21)15(27-16)10-26-28(24,25)13-6-4-11(2)5-7-13/h4-7,9,14-16,21H,3,8,10H2,1-2H3,(H,19,22,23)/t14-,15+,16+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 410.45 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 5280128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).