[(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C24H21FN6O5 — CID 100906660

IUPAC[(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn([C@@H]2C[C@H](n3nnc(-c4ccc(F)cc4)n3)[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H21FN6O5/c1-14-12-30(24(34)26-22(14)32)20-11-18(19(36-20)13-35-23(33)16-5-3-2-4-6-16)31-28-21(27-29-31)15-7-9-17(25)10-8-15/h2-10,12,18-20H,11,13H2,1H3,(H,26,32,34)/t18-,19+,20-/m0/s1
InChIKeyBASQKBAMCFZAPR-ZCNNSNEGSA-N
MW492.47 g/mol
LogP2.02
Rot. Bonds6

About [(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 100906660) has the molecular formula C24H21FN6O5 and a molecular weight of 492.47 g/mol. Its IUPAC name is [(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID100906660
Molecular FormulaC24H21FN6O5
Molecular Weight492.47 g/mol
Exact Mass492.16
IUPAC Name[(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn([C@@H]2C[C@H](n3nnc(-c4ccc(F)cc4)n3)[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H21FN6O5/c1-14-12-30(24(34)26-22(14)32)20-11-18(19(36-20)13-35-23(33)16-5-3-2-4-6-16)31-28-21(27-29-31)15-7-9-17(25)10-8-15/h2-10,12,18-20H,11,13H2,1H3,(H,26,32,34)/t18-,19+,20-/m0/s1
InChIKeyBASQKBAMCFZAPR-ZCNNSNEGSA-N
XLogP2.02
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate 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)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11133924
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
CID 11366205
CID 11366205
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 100906660) is [(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is Cc1cn([C@@H]2C[C@H](n3nnc(-c4ccc(F)cc4)n3)[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is BASQKBAMCFZAPR-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H21FN6O5/c1-14-12-30(24(34)26-22(14)32)20-11-18(19(36-20)13-35-23(33)16-5-3-2-4-6-16)31-28-21(27-29-31)15-7-9-17(25)10-8-15/h2-10,12,18-20H,11,13H2,1H3,(H,26,32,34)/t18-,19+,20-/m0/s1.
What are the key properties of [(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 492.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 100906660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).