[2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate

C28H36N2O6 — CID 25012068

IUPAC[2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate
SMILESCCCCCc1ccc(-c2cc3cn(C4CC(OC(=O)C(C)C(C)C)C(C)(O)O4)c(=O)nc3o2)cc1
InChIInChI=1S/C28H36N2O6/c1-6-7-8-9-19-10-12-20(13-11-19)22-14-21-16-30(27(32)29-25(21)34-22)24-15-23(28(5,33)36-24)35-26(31)18(4)17(2)3/h10-14,16-18,23-24,33H,6-9,15H2,1-5H3
InChIKeyOJUTXDHXFWMEKG-UHFFFAOYSA-N
MW496.60 g/mol
LogP5.22
Rot. Bonds9

About [2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate

[2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate (PubChem CID 25012068) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is [2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate
PubChem CID25012068
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name[2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate
SMILESCCCCCc1ccc(-c2cc3cn(C4CC(OC(=O)C(C)C(C)C)C(C)(O)O4)c(=O)nc3o2)cc1
InChIInChI=1S/C28H36N2O6/c1-6-7-8-9-19-10-12-20(13-11-19)22-14-21-16-30(27(32)29-25(21)34-22)24-15-23(28(5,33)36-24)35-26(31)18(4)17(2)3/h10-14,16-18,23-24,33H,6-9,15H2,1-5H3
InChIKeyOJUTXDHXFWMEKG-UHFFFAOYSA-N
XLogP5.22
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 134695366
[3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;methane
CID 157374871
[(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate
CID 59525291
3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
CID 3011494
[(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 121301727
3-(2-hydroxyethoxymethyl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
CID 5274245
6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 70845067
6-(4-hexoxyphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 504630
6-(4-butyl-2,3,5,6-tetramethylphenyl)-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 58108961
methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 56931131
[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10367528
3-[5-(hydroxymethyl)oxolan-2-yl]-6-tetradecylfuro[2,3-d]pyrimidin-2-one
CID 21020203

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate?
The IUPAC name of [2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate (CID 25012068) is [2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate.
What is the SMILES notation for [2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate?
The canonical SMILES for [2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate is CCCCCc1ccc(-c2cc3cn(C4CC(OC(=O)C(C)C(C)C)C(C)(O)O4)c(=O)nc3o2)cc1.
What is the InChIKey of [2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate?
The InChIKey is OJUTXDHXFWMEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-6-7-8-9-19-10-12-20(13-11-19)22-14-21-16-30(27(32)29-25(21)34-22)24-15-23(28(5,33)36-24)35-26(31)18(4)17(2)3/h10-14,16-18,23-24,33H,6-9,15H2,1-5H3.
What are the key properties of [2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate?
[2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate has a molecular weight of 496.60 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate is sourced from PubChem (CID 25012068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).