6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one

C24H30N2O5 — CID 70845067

IUPAC6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one
SMILESCCCCCCCOc1ccc(-c2cc3cn([C@H]4C[C@H](O)C(C)O4)c(=O)nc3o2)cc1
InChIInChI=1S/C24H30N2O5/c1-3-4-5-6-7-12-29-19-10-8-17(9-11-19)21-13-18-15-26(24(28)25-23(18)31-21)22-14-20(27)16(2)30-22/h8-11,13,15-16,20,22,27H,3-7,12,14H2,1-2H3/t16?,20-,22+/m0/s1
InChIKeyXWYGFUXRVCIXLE-CLVUSQIQSA-N
MW426.51 g/mol
LogP4.67
Rot. Bonds9

About 6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one

6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one (PubChem CID 70845067) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one
PubChem CID70845067
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one
SMILESCCCCCCCOc1ccc(-c2cc3cn([C@H]4C[C@H](O)C(C)O4)c(=O)nc3o2)cc1
InChIInChI=1S/C24H30N2O5/c1-3-4-5-6-7-12-29-19-10-8-17(9-11-19)21-13-18-15-26(24(28)25-23(18)31-21)22-14-20(27)16(2)30-22/h8-11,13,15-16,20,22,27H,3-7,12,14H2,1-2H3/t16?,20-,22+/m0/s1
InChIKeyXWYGFUXRVCIXLE-CLVUSQIQSA-N
XLogP4.67
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(4-hexoxyphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 504630
3-[(2R)-5-methyloxolan-2-yl]-6-(4-propoxyphenyl)furo[2,3-d]pyrimidin-2-one
CID 70845077
3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
CID 3011494
[(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-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
3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
[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
[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10367528
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
[(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
6-decyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 3007809
3-(2-hydroxyethoxymethyl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
CID 5274245

Frequently Asked Questions

What is the IUPAC name of 6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one (CID 70845067) is 6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one is CCCCCCCOc1ccc(-c2cc3cn([C@H]4C[C@H](O)C(C)O4)c(=O)nc3o2)cc1.
What is the InChIKey of 6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one?
The InChIKey is XWYGFUXRVCIXLE-CLVUSQIQSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-3-4-5-6-7-12-29-19-10-8-17(9-11-19)21-13-18-15-26(24(28)25-23(18)31-21)22-14-20(27)16(2)30-22/h8-11,13,15-16,20,22,27H,3-7,12,14H2,1-2H3/t16?,20-,22+/m0/s1.
What are the key properties of 6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one?
6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one has a molecular weight of 426.51 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 70845067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).